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30
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Disclaimer: Using these force fields for systems they
have not been explicitly trained against may produce
unrealistic results. Please see the README file in
each subdirectory for more detailed information.
Ammonia Borane:
The follow information is reproduced from:
"Weismiller, M.R.; van Duin, A.C.T.; Lee, J.;
Yetter, R.A. J. Phys. Chem. A 2010, 114, 5485-5492"
- QM data were generated describing the single and
(if relevant) double and triple bond dissociation
for all B/N/O/H combinations. These data were used
to derive initial ReaxFF bond parameters, and all
calculations were performed using DFT with the B3LYP
functional and the Pople 6-311G** basis set.
- The training set was then extended with QM data
describing angular distortions in a set of small
AB-related (AB = H3N-BH3) molecules. These data
were used to derive the initial ReaxFF angular
parameters.
- The training set was extended with reaction barriers
for key reaction steps such as H2 release
from AB, dimerization of H2B-NH2 and reaction
energies associated with H2 release from AB and with AB
oxidation.

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# Ammonia Borane
104 atoms
3 atom types
0 25.000 xlo xhi
0 25.000 ylo yhi
0 25.000 zlo zhi
Masses
1 1.0080
2 10.8117
3 14.0067
Atoms
1 3 0.0 21.58564 10.86619 4.70885
2 1 0.0 21.19760 9.94446 4.74054
3 1 0.0 21.14376 11.32383 5.48963
4 1 0.0 22.52969 10.72323 5.03709
5 2 0.0 21.33003 11.52202 3.17801
6 1 0.0 20.16015 11.81000 3.18142
7 1 0.0 22.10959 12.43989 3.23920
8 1 0.0 21.67217 10.56122 2.52638
9 3 0.0 4.24143 19.61017 3.81309
10 1 0.0 3.56235 19.79503 4.54088
11 1 0.0 3.71635 19.01681 3.17657
12 1 0.0 4.26467 20.49478 3.31128
13 2 0.0 5.67609 18.91643 4.40855
14 1 0.0 5.24445 17.78451 4.37952
15 1 0.0 6.37233 19.23409 3.46283
16 1 0.0 6.25149 19.12579 5.47206
17 3 0.0 0.89462 7.91396 14.99527
18 1 0.0 0.72479 8.43031 15.83903
19 1 0.0 1.24806 8.61493 14.37633
20 1 0.0 1.70866 7.41947 15.22380
21 2 0.0 24.55492 6.97703 14.54765
22 1 0.0 24.03223 6.60612 15.57703
23 1 0.0 23.92498 7.80225 13.92379
24 1 0.0 0.02583 6.09167 13.87354
25 3 0.0 4.66465 16.82677 16.99192
26 1 0.0 4.62534 16.28658 16.13848
27 1 0.0 3.74455 16.70664 17.37073
28 1 0.0 5.23064 16.24589 17.59551
29 2 0.0 5.02445 18.47393 16.97100
30 1 0.0 4.62973 18.72985 18.08626
31 1 0.0 6.20730 18.68932 16.81563
32 1 0.0 4.32199 18.83556 16.05590
33 3 0.0 7.48903 15.88476 18.79121
34 1 0.0 8.31121 15.49673 19.21568
35 1 0.0 6.87045 15.09772 18.76578
36 1 0.0 7.10399 16.44296 19.54910
37 2 0.0 7.93310 16.32894 17.23434
38 1 0.0 8.43068 15.30470 16.80480
39 1 0.0 6.95342 16.67000 16.59839
40 1 0.0 8.73737 17.23060 17.31825
41 3 0.0 19.55405 16.45468 3.81603
42 1 0.0 19.01196 16.26900 4.64950
43 1 0.0 18.84178 16.63550 3.12282
44 1 0.0 19.92571 17.37229 3.99337
45 2 0.0 20.78058 15.38170 3.37516
46 1 0.0 21.31391 15.94910 2.45252
47 1 0.0 21.43655 15.29867 4.38599
48 1 0.0 20.19343 14.37495 3.05930
49 3 0.0 11.25650 13.93863 6.50513
50 1 0.0 10.47802 13.34119 6.29339
51 1 0.0 10.88883 14.52507 7.24873
52 1 0.0 11.88104 13.31764 7.00803
53 2 0.0 11.80335 14.65105 5.07290
54 1 0.0 10.81860 15.20998 4.64424
55 1 0.0 12.62637 15.36828 5.60115
56 1 0.0 12.23749 13.81655 4.31005
57 3 0.0 14.12278 18.92964 16.18553
58 1 0.0 13.86785 18.29885 16.93515
59 1 0.0 14.63200 19.65592 16.67737
60 1 0.0 14.85867 18.42143 15.71710
61 2 0.0 12.82506 19.32328 15.17366
62 1 0.0 12.30690 18.24359 15.00075
63 1 0.0 12.09247 20.11034 15.72994
64 1 0.0 13.40632 19.74074 14.20032
65 3 0.0 7.15975 7.91772 21.87223
66 1 0.0 6.94095 8.85484 22.14906
67 1 0.0 7.14577 7.42244 22.75116
68 1 0.0 6.30154 7.60932 21.43191
69 2 0.0 8.65756 7.96870 21.10184
70 1 0.0 9.23138 8.64523 21.92967
71 1 0.0 9.14659 6.87844 20.90953
72 1 0.0 8.38539 8.53998 20.07235
73 3 0.0 3.60275 6.07904 14.47750
74 1 0.0 3.06913 6.82785 14.81958
75 1 0.0 4.31760 6.55009 13.96420
76 1 0.0 4.08183 5.77530 15.28947
77 2 0.0 2.92592 4.66779 13.85448
78 1 0.0 3.93110 4.13782 13.43914
79 1 0.0 2.38889 4.03886 14.73441
80 1 0.0 2.16003 5.04498 12.99309
81 3 0.0 19.85292 10.63565 14.28476
82 1 0.0 20.41401 10.45720 13.46284
83 1 0.0 19.71088 11.63033 14.24389
84 1 0.0 18.94474 10.27406 14.01871
85 2 0.0 20.47644 10.22299 15.80000
86 1 0.0 20.56662 9.01697 15.78854
87 1 0.0 21.53177 10.81320 15.70304
88 1 0.0 19.76851 10.65037 16.68948
89 3 0.0 9.35755 2.14123 0.37265
90 1 0.0 9.85587 2.70547 1.05361
91 1 0.0 9.77467 2.42073 24.50548
92 1 0.0 9.75048 1.22190 0.52235
93 2 0.0 7.67209 2.24069 0.25918
94 1 0.0 7.61413 3.39707 24.90925
95 1 0.0 7.02283 1.51970 24.53256
96 1 0.0 7.45770 2.01651 1.43307
97 3 0.0 14.57295 16.09372 1.38098
98 1 0.0 14.96678 16.71455 2.07503
99 1 0.0 14.15675 16.73222 0.71986
100 1 0.0 15.38847 15.76347 0.88832
101 2 0.0 13.58777 14.84818 1.95819
102 1 0.0 14.21056 14.18883 2.76070
103 1 0.0 12.64767 15.42497 2.46003
104 1 0.0 13.37239 14.31125 0.90033

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Reactive MD-force field for Ammonia Borane: Weismiller, M.R.; van Duin, A.C.T.; Lee, J.; Yetter, R.A. J. Phys. Chem. A 2010, 114, 5485-5492
39 ! Number of general parameters
50.0000 !Overcoordination parameter
9.4514 !Overcoordination parameter
56.6636 !Valency angle conjugation parameter
3.0000 !Triple bond stabilisation parameter
6.5000 !Triple bond stabilisation parameter
50.0000 !C2-correction
1.0701 !Undercoordination parameter
15.0000 !Triple bond stabilisation parameter
11.9083 !Undercoordination parameter
13.3822 !Undercoordination parameter
-24.6710 !Triple bond stabilization energy
0.0000 !Lower Taper-radius
10.0000 !Upper Taper-radius
2.8793 !Not used
33.8667 !Valency undercoordination
5.8971 !Valency angle/lone pair parameter
1.0563 !Valency angle
2.0384 !Valency angle parameter
6.1431 !Not used
6.9290 !Double bond/angle parameter
0.3989 !Double bond/angle parameter: overcoord
3.9954 !Double bond/angle parameter: overcoord
-2.4837 !Not used
5.8374 !Torsion/BO parameter
10.0000 !Torsion overcoordination
1.8820 !Torsion overcoordination
-1.2327 !Conjugation 0 (not used)
2.1861 !Conjugation
1.5591 !vdWaals shielding
0.0100 !Cutoff for bond order (*100)
0.7151 !Valency angle conjugation parameter
2.7425 !Overcoordination parameter
12.5819 !Overcoordination parameter
2.1533 !Valency/lone pair parameter
0.5000 !Not used
20.0000 !Not used
5.0000 !Molecular energy (not used)
0.0000 !Molecular energy (not used)
1.4155 !Valency angle conjugation parameter
5 ! Nr of atoms; cov.r; valency;a.m;Rvdw;Evdw;gammaEEM;cov.r2;#
alfa;gammavdW;valency;Eunder;Eover;chiEEM;etaEEM;n.u.
cov r3;Elp;Heat inc.;n.u.;n.u.;n.u.;n.u.
ov/un;val1;n.u.;val3,vval4
H 0.6867 1.0000 1.0080 1.3525 0.0616 0.7492 -0.1000 1.0000
9.3858 5.0013 1.0000 0.0000 121.1250 6.5362 7.0327 1.0000
-0.1000 0.0000 59.5599 6.1752 4.8714 0.0009 1.0698 0.0000
-15.7683 2.1504 1.0338 1.0000 2.8793 0.6000 0.1000 10.0000
O 1.5423 2.0000 15.9990 2.0514 0.0880 1.0184 1.2611 6.0000
10.2186 7.7719 4.0000 29.5271 116.0768 8.5000 7.5530 2.0000
0.9909 16.0134 68.6129 42.5068 1.4404 0.0713 0.9745 0.0000
-3.5965 2.5000 1.0493 4.0000 2.9225 1.4000 0.1000 12.0000
N 1.5520 3.0000 14.0000 1.7695 0.1375 1.0000 1.2641 5.0000
10.0677 7.6886 4.0000 27.4217 100.0000 8.1308 7.0000 2.0000
1.0972 29.9200 -2.3700 2.5862 2.7645 2.6432 0.9745 0.0000
-6.4340 2.6491 1.0183 4.0000 2.8793 1.4000 0.1000 10.0000
B 1.3484 3.0000 10.8110 1.8276 0.0500 0.9088 1.0000 3.0000
12.4662 2.6721 3.0000 7.2404 80.0000 6.8775 6.7020 0.0000
-1.3000 0.0000 -2.3700 4.0943 6.8208 1.0943 0.0000 0.0000
-3.6082 1.8000 1.0564 3.0000 2.8413 1.4000 0.1000 12.0000
X -0.1000 2.0000 1.0080 2.0000 0.0000 1.0000 -0.1000 6.0000
10.0000 2.5000 4.0000 0.0000 0.0000 8.5000 1.5000 0.0000
-0.1000 0.0000 -2.3700 8.7410 13.3640 0.6690 0.9745 0.0000
-11.0000 2.7466 1.0338 6.2998 2.8793 1.0000 0.1000 10.0000
10 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6
pbe2;pbo3;pbo4;n.u.;pbo1;pbo2;ovcorr
1 1 165.7021 0.0000 0.0000 -0.8238 0.0000 1.0000 6.0000 0.3597
6.5603 1.0000 0.0000 1.0000 -0.0113 5.6991 0.0000 0.0000
2 2 83.4125 192.4592 40.0000 -1.1375 -0.1210 1.0000 22.4755 0.9926
0.7782 -0.5000 7.0000 1.0000 -0.1796 6.6205 1.0000 0.0000
2 3 144.4207 110.3672 54.8984 0.7380 -0.1832 1.0000 17.1494 0.5521
1.1003 -0.4323 6.4197 1.0000 -0.2384 4.7532 1.0000 0.0000
3 3 104.5870 85.8215 151.8152 -0.9395 -0.2820 1.0000 12.0357 1.0000
0.3279 -0.4426 8.2367 1.0000 -0.1884 5.6414 1.0000 0.0000
1 2 207.7908 0.0000 0.0000 -0.8770 0.0000 1.0000 6.0000 0.4021
1.1523 1.0000 0.0000 0.0000 -0.0570 5.3078 0.0000 0.0000
1 3 231.8918 0.0000 0.0000 -0.7398 0.0000 1.0000 6.0000 0.4224
9.1469 1.0000 0.0000 1.0000 -0.0491 5.7202 0.0000 0.0000
1 4 177.4103 0.0000 0.0000 -0.4601 -0.3000 1.0000 25.0000 0.4971
9.2806 0.0000 0.0000 1.0000 -0.0722 5.1245 1.0000 0.0000
3 4 143.9715 94.2037 0.0000 0.2868 -0.2500 1.0000 25.0000 0.1083
0.5585 -0.2935 10.2737 1.0000 -0.1650 6.5248 1.0000 0.0000
4 4 109.1015 0.0000 0.0000 1.0000 -0.2500 1.0000 25.0000 0.1000
0.8313 -0.2000 15.0000 1.0000 -0.0691 5.0065 1.0000 0.0000
2 4 235.2369 114.6973 0.0000 -0.9000 -0.2500 1.0000 25.0000 0.5534
0.5237 -0.2746 13.4037 1.0000 -0.0898 6.0651 1.0000 0.0000
6 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2
1 2 0.0422 1.8000 10.3041 0.8950 -1.0000 -1.0000
1 3 0.0367 1.6470 10.5106 0.9496 -1.0000 -1.0000
2 3 0.1102 1.9459 10.1207 1.2076 1.0927 1.0039
1 4 0.0526 1.5010 11.2019 1.1648 -1.0000 -1.0000
3 4 0.0564 1.7000 10.7561 1.4037 1.2073 -1.0000
2 4 0.0960 2.1711 10.3073 1.3579 1.2435 -1.0000
40 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2;val(bo)
1 1 1 0.0000 27.9213 5.8635 0.0000 0.0000 0.0000 1.0400
2 2 2 90.0000 16.3789 2.2172 -10.0000 0.4537 0.0000 1.3765
2 2 3 81.8855 14.7823 5.2059 0.0000 0.4537 0.0000 1.0783
3 2 3 74.9511 45.0000 1.7305 0.0000 0.4537 0.0000 1.0783
1 2 2 70.9309 45.0568 7.5000 0.0000 2.0000 0.0000 1.0500
1 2 3 77.8084 44.9886 1.4470 0.0000 0.2904 0.0000 1.0500
1 2 1 79.2872 14.5680 2.0061 0.0000 0.5136 0.0000 1.3652
2 3 2 80.6417 45.0000 1.1167 -30.2047 1.7772 0.0000 1.0500
2 3 3 76.8384 45.0000 1.1304 -0.9193 1.7772 0.0000 1.0500
3 3 3 73.9146 20.6158 3.9104 0.0000 1.7772 0.0000 1.0500
1 3 2 84.8524 44.1822 1.7374 0.0000 0.0780 0.0000 1.0369
1 3 3 72.7618 24.2550 2.3034 0.0000 0.1000 0.0000 1.0400
1 3 1 85.5836 27.9831 4.0538 0.0000 0.7544 0.0000 1.2487
2 1 2 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
2 1 3 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
3 1 3 0.0000 5.0000 2.0000 0.0000 0.0000 0.0000 1.0400
1 1 2 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
1 1 3 0.0000 10.0019 1.0000 0.0000 0.0000 0.0000 1.0400
1 3 4 55.0000 14.9131 0.5290 0.0000 0.1000 0.0000 1.0400
1 4 1 62.5987 14.6089 2.3811 0.0000 3.0000 0.0000 3.0000
1 4 3 55.0000 2.5000 0.1000 0.0000 0.1000 0.0000 2.2627
1 4 4 55.0000 32.2012 4.7029 0.0000 3.0000 0.0000 1.0400
3 4 3 72.3075 38.0571 4.2562 0.0000 1.1083 0.0000 1.3861
4 3 4 50.0000 30.8700 0.8444 0.0000 3.0000 0.0000 1.0576
3 1 4 0.0000 9.6980 1.0000 0.0000 1.0000 0.0000 1.0400
1 1 4 0.0000 5.0019 1.0000 0.0000 0.0000 0.0000 1.5000
1 2 4 72.5977 9.2973 0.7810 0.0000 2.0787 0.0000 3.0000
1 4 2 65.0000 23.9782 6.0000 0.0000 3.0000 0.0000 1.6585
2 4 2 50.0000 25.3190 6.0000 0.0000 3.0000 35.0000 3.0000
4 2 4 60.2683 34.0172 6.0000 0.0000 3.0000 0.0000 1.0400
2 1 4 0.0000 2.5000 0.1000 0.0000 1.6740 0.0000 2.8604
2 4 3 67.1161 39.5652 6.0000 0.0000 3.0000 0.0000 1.6555
2 2 4 90.0000 50.0000 1.5928 0.0000 1.4924 0.0000 1.0400
2 3 4 70.0000 30.0000 2.0000 0.0000 1.0000 0.0000 1.2500
3 2 4 70.0000 30.0000 2.0000 0.0000 1.0000 0.0000 1.2500
4 1 4 0.0000 5.0000 1.0000 0.0000 1.0000 0.0000 1.0400
3 4 4 50.0000 40.0000 6.0000 0.0000 3.0000 0.0000 1.0400
3 3 4 70.0000 40.0000 4.0000 0.0000 1.0000 0.0000 1.2500
4 4 4 70.0000 35.0000 3.0000 0.0000 1.5000 0.0000 1.0100
2 4 4 70.0000 20.0000 4.0000 0.0000 1.0000 0.0000 1.2500
10 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n
0 1 1 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0 1 2 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000
0 2 2 0 0.0002 150.0000 0.3000 -5.0000 0.0000 0.0000 0.0000
0 1 3 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000
0 2 3 0 1.3934 72.0073 -0.2804 -9.0000 -2.0000 0.0000 0.0000
0 3 3 0 -2.0000 24.4048 -0.1617 -3.3327 -2.0000 0.0000 0.0000
0 3 4 0 -2.0000 19.3351 0.3228 -5.4735 0.0000 0.0000 0.0000
0 4 4 0 0.2500 50.0000 0.3000 -7.5000 0.0000 0.0000 0.0000
0 2 4 0 -1.9522 50.0000 -0.5000 -2.5000 0.0000 0.0000 0.0000
4 2 2 4 2.0000 75.0000 0.3000 -5.0000 0.0000 0.0000 0.0000
4 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1
2 1 2 2.0347 -2.5000 3.0000 15.0000
2 1 3 2.0000 -2.5000 3.0000 15.0000
3 1 2 2.0000 -2.5000 3.0000 15.0000
3 1 3 2.0000 -2.5002 3.0000 15.0000

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# REAX potential for Nitroamines system
# .....
units real
atom_style charge
read_data data.AB
pair_style reax/c lmp_control
pair_coeff * * ffield.reax.AB H B N
neighbor 2 bin
neigh_modify every 10 delay 0 check no
fix 1 all nve
fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq
fix 3 all temp/berendsen 500.0 500.0 100.0
timestep 0.25
#dump 1 all atom 30 dump.reax.ab
run 3000

17
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simulation_name AB_example ! output files will carry this name + their specific ext
tabulate_long_range 10000 ! denotes the granularity of long range tabulation, 0 means no tabulation
energy_update_freq 1
nbrhood_cutoff 4.5 ! near neighbors cutoff for bond calculations in A
hbond_cutoff 6.0 ! cutoff distance for hydrogen bond interactions
bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs
thb_cutoff 0.001 ! cutoff value for three body interactions
write_freq 1 ! write trajectory after so many steps
traj_title AB ! (no white spaces)
atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
atom_forces 1 ! 0: basic atom format, 1: print force on each atom in the trajectory file
atom_velocities 0 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file

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1 6.5362 14.0654 0.7492
2 6.8775 13.4040 0.9088
3 8.1308 14.0000 1.0000

18
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Disclaimer: Using these force fields for systems they
have not been explicitly trained against may produce
unrealistic results. Please see the README file in
each subdirectory for more detailed information.
Au/O
The follow information is reproduced from
"Keith, J. A.; Fantauzzi, D.; Jacob, T.;
van Duin, A. C. T. Phys Rev B 2010, 81, 235404"
- The force field optimization involved parameterization
of the fcc, bcc, ideal-hcp, sc, diamond, and a15 bulk phases of Au.
For these phases the ReaxFF force field gives good
agreement for the binding energy, volume of minimum
energy, and curvature of the binding well around the
minimum compared to the QM calculations used
for parameterization.

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# AuO example
960 atoms
2 atom types
0 26.15618 xlo xhi
0 21.54252 ylo yhi
0 24.00246 zlo zhi
Masses
1 15.9994
2 196.9665
Atoms
1 2 0.0 0.77942 3.90147 0.45327
2 2 0.0 0.77942 3.90147 4.45368
3 2 0.0 0.77942 3.90147 8.45409
4 2 0.0 0.77942 3.90147 12.45450
5 2 0.0 0.77942 3.90147 16.45491
6 2 0.0 0.77942 3.90147 20.45532
7 2 0.0 0.77942 14.67273 0.45327
8 2 0.0 0.77942 14.67273 4.45368
9 2 0.0 0.77942 14.67273 8.45409
10 2 0.0 0.77942 14.67273 12.45450
11 2 0.0 0.77942 14.67273 16.45491
12 2 0.0 0.77942 14.67273 20.45532
13 2 0.0 13.85751 3.90147 0.45327
14 2 0.0 13.85751 3.90147 4.45368
15 2 0.0 13.85751 3.90147 8.45409
16 2 0.0 13.85751 3.90147 12.45450
17 2 0.0 13.85751 3.90147 16.45491
18 2 0.0 13.85751 3.90147 20.45532
19 2 0.0 13.85751 14.67273 0.45327
20 2 0.0 13.85751 14.67273 4.45368
21 2 0.0 13.85751 14.67273 8.45409
22 2 0.0 13.85751 14.67273 12.45450
23 2 0.0 13.85751 14.67273 16.45491
24 2 0.0 13.85751 14.67273 20.45532
25 2 0.0 5.87820 1.58345 0.45499
26 2 0.0 5.87820 1.58345 4.45540
27 2 0.0 5.87820 1.58345 8.45581
28 2 0.0 5.87820 1.58345 12.45622
29 2 0.0 5.87820 1.58345 16.45663
30 2 0.0 5.87820 1.58345 20.45704
31 2 0.0 5.87820 12.35471 0.45499
32 2 0.0 5.87820 12.35471 4.45540
33 2 0.0 5.87820 12.35471 8.45581
34 2 0.0 5.87820 12.35471 12.45622
35 2 0.0 5.87820 12.35471 16.45663
36 2 0.0 5.87820 12.35471 20.45704
37 2 0.0 18.95629 1.58345 0.45499
38 2 0.0 18.95629 1.58345 4.45540
39 2 0.0 18.95629 1.58345 8.45581
40 2 0.0 18.95629 1.58345 12.45622
41 2 0.0 18.95629 1.58345 16.45663
42 2 0.0 18.95629 1.58345 20.45704
43 2 0.0 18.95629 12.35471 0.45499
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466 1 0.0 10.79899 16.61745 12.27077
467 1 0.0 10.79899 16.61745 16.27118
468 1 0.0 10.79899 16.61745 20.27159
469 1 0.0 23.87708 5.84619 0.26954
470 1 0.0 23.87708 5.84619 4.26995
471 1 0.0 23.87708 5.84619 8.27036
472 1 0.0 23.87708 5.84619 12.27077
473 1 0.0 23.87708 5.84619 16.27118
474 1 0.0 23.87708 5.84619 20.27159
475 1 0.0 23.87708 16.61745 0.26954
476 1 0.0 23.87708 16.61745 4.26995
477 1 0.0 23.87708 16.61745 8.27036
478 1 0.0 23.87708 16.61745 12.27077
479 1 0.0 23.87708 16.61745 16.27118
480 1 0.0 23.87708 16.61745 20.27159
481 1 0.0 0.01449 0.03439 3.19604
482 1 0.0 0.01449 0.03439 7.19645
483 1 0.0 0.01449 0.03439 11.19686
484 1 0.0 0.01449 0.03439 15.19727
485 1 0.0 0.01449 0.03439 19.19768
486 1 0.0 0.01449 0.03439 23.19809
487 1 0.0 0.01449 10.80565 3.19604
488 1 0.0 0.01449 10.80565 7.19645
489 1 0.0 0.01449 10.80565 11.19686
490 1 0.0 0.01449 10.80565 15.19727
491 1 0.0 0.01449 10.80565 19.19768
492 1 0.0 0.01449 10.80565 23.19809
493 1 0.0 13.09258 0.03439 3.19604
494 1 0.0 13.09258 0.03439 7.19645
495 1 0.0 13.09258 0.03439 11.19686
496 1 0.0 13.09258 0.03439 15.19727
497 1 0.0 13.09258 0.03439 19.19768
498 1 0.0 13.09258 0.03439 23.19809
499 1 0.0 13.09258 10.80565 3.19604
500 1 0.0 13.09258 10.80565 7.19645
501 1 0.0 13.09258 10.80565 11.19686
502 1 0.0 13.09258 10.80565 15.19727
503 1 0.0 13.09258 10.80565 19.19768
504 1 0.0 13.09258 10.80565 23.19809
505 1 0.0 6.63513 5.44766 3.20516
506 1 0.0 6.63513 5.44766 7.20557
507 1 0.0 6.63513 5.44766 11.20598
508 1 0.0 6.63513 5.44766 15.20639
509 1 0.0 6.63513 5.44766 19.20680
510 1 0.0 6.63513 5.44766 23.20721
511 1 0.0 6.63513 16.21892 3.20516
512 1 0.0 6.63513 16.21892 7.20557
513 1 0.0 6.63513 16.21892 11.20598
514 1 0.0 6.63513 16.21892 15.20639
515 1 0.0 6.63513 16.21892 19.20680
516 1 0.0 6.63513 16.21892 23.20721
517 1 0.0 19.71322 5.44766 3.20516
518 1 0.0 19.71322 5.44766 7.20557
519 1 0.0 19.71322 5.44766 11.20598
520 1 0.0 19.71322 5.44766 15.20639
521 1 0.0 19.71322 5.44766 19.20680
522 1 0.0 19.71322 5.44766 23.20721
523 1 0.0 19.71322 16.21892 3.20516
524 1 0.0 19.71322 16.21892 7.20557
525 1 0.0 19.71322 16.21892 11.20598
526 1 0.0 19.71322 16.21892 15.20639
527 1 0.0 19.71322 16.21892 19.20680
528 1 0.0 19.71322 16.21892 23.20721
529 1 0.0 0.97894 2.32820 3.25912
530 1 0.0 0.97894 2.32820 7.25953
531 1 0.0 0.97894 2.32820 11.25994
532 1 0.0 0.97894 2.32820 15.26035
533 1 0.0 0.97894 2.32820 19.26076
534 1 0.0 0.97894 2.32820 23.26117
535 1 0.0 0.97894 13.09946 3.25912
536 1 0.0 0.97894 13.09946 7.25953
537 1 0.0 0.97894 13.09946 11.25994
538 1 0.0 0.97894 13.09946 15.26035
539 1 0.0 0.97894 13.09946 19.26076
540 1 0.0 0.97894 13.09946 23.26117
541 1 0.0 14.05703 2.32820 3.25912
542 1 0.0 14.05703 2.32820 7.25953
543 1 0.0 14.05703 2.32820 11.25994
544 1 0.0 14.05703 2.32820 15.26035
545 1 0.0 14.05703 2.32820 19.26076
546 1 0.0 14.05703 2.32820 23.26117
547 1 0.0 14.05703 13.09946 3.25912
548 1 0.0 14.05703 13.09946 7.25953
549 1 0.0 14.05703 13.09946 11.25994
550 1 0.0 14.05703 13.09946 15.26035
551 1 0.0 14.05703 13.09946 19.26076
552 1 0.0 14.05703 13.09946 23.26117
553 1 0.0 5.67462 3.15365 3.26750
554 1 0.0 5.67462 3.15365 7.26791
555 1 0.0 5.67462 3.15365 11.26832
556 1 0.0 5.67462 3.15365 15.26873
557 1 0.0 5.67462 3.15365 19.26914
558 1 0.0 5.67462 3.15365 23.26955
559 1 0.0 5.67462 13.92491 3.26750
560 1 0.0 5.67462 13.92491 7.26791
561 1 0.0 5.67462 13.92491 11.26832
562 1 0.0 5.67462 13.92491 15.26873
563 1 0.0 5.67462 13.92491 19.26914
564 1 0.0 5.67462 13.92491 23.26955
565 1 0.0 18.75271 3.15365 3.26750
566 1 0.0 18.75271 3.15365 7.26791
567 1 0.0 18.75271 3.15365 11.26832
568 1 0.0 18.75271 3.15365 15.26873
569 1 0.0 18.75271 3.15365 19.26914
570 1 0.0 18.75271 3.15365 23.26955
571 1 0.0 18.75271 13.92491 3.26750
572 1 0.0 18.75271 13.92491 7.26791
573 1 0.0 18.75271 13.92491 11.26832
574 1 0.0 18.75271 13.92491 15.26873
575 1 0.0 18.75271 13.92491 19.26914
576 1 0.0 18.75271 13.92491 23.26955
577 1 0.0 7.52710 7.72075 3.27371
578 1 0.0 7.52710 7.72075 7.27412
579 1 0.0 7.52710 7.72075 11.27453
580 1 0.0 7.52710 7.72075 15.27494
581 1 0.0 7.52710 7.72075 19.27535
582 1 0.0 7.52710 7.72075 23.27576
583 1 0.0 7.52710 18.49201 3.27371
584 1 0.0 7.52710 18.49201 7.27412
585 1 0.0 7.52710 18.49201 11.27453
586 1 0.0 7.52710 18.49201 15.27494
587 1 0.0 7.52710 18.49201 19.27535
588 1 0.0 7.52710 18.49201 23.27576
589 1 0.0 20.60519 7.72075 3.27371
590 1 0.0 20.60519 7.72075 7.27412
591 1 0.0 20.60519 7.72075 11.27453
592 1 0.0 20.60519 7.72075 15.27494
593 1 0.0 20.60519 7.72075 19.27535
594 1 0.0 20.60519 7.72075 23.27576
595 1 0.0 20.60519 18.49201 3.27371
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597 1 0.0 20.60519 18.49201 11.27453
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599 1 0.0 20.60519 18.49201 19.27535
600 1 0.0 20.60519 18.49201 23.27576
601 1 0.0 12.20630 8.53114 3.27367
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603 1 0.0 12.20630 8.53114 11.27449
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605 1 0.0 12.20630 8.53114 19.27531
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607 1 0.0 12.20630 19.30240 3.27367
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610 1 0.0 12.20630 19.30240 15.27490
611 1 0.0 12.20630 19.30240 19.27531
612 1 0.0 12.20630 19.30240 23.27572
613 1 0.0 25.28439 8.53114 3.27367
614 1 0.0 25.28439 8.53114 7.27408
615 1 0.0 25.28439 8.53114 11.27449
616 1 0.0 25.28439 8.53114 15.27490
617 1 0.0 25.28439 8.53114 19.27531
618 1 0.0 25.28439 8.53114 23.27572
619 1 0.0 25.28439 19.30240 3.27367
620 1 0.0 25.28439 19.30240 7.27408
621 1 0.0 25.28439 19.30240 11.27449
622 1 0.0 25.28439 19.30240 15.27490
623 1 0.0 25.28439 19.30240 19.27531
624 1 0.0 25.28439 19.30240 23.27572
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626 1 0.0 3.29130 8.13961 6.20612
627 1 0.0 3.29130 8.13961 10.20653
628 1 0.0 3.29130 8.13961 14.20694
629 1 0.0 3.29130 8.13961 18.20735
630 1 0.0 3.29130 8.13961 22.20776
631 1 0.0 3.29130 18.91087 2.20571
632 1 0.0 3.29130 18.91087 6.20612
633 1 0.0 3.29130 18.91087 10.20653
634 1 0.0 3.29130 18.91087 14.20694
635 1 0.0 3.29130 18.91087 18.20735
636 1 0.0 3.29130 18.91087 22.20776
637 1 0.0 16.36939 8.13961 2.20571
638 1 0.0 16.36939 8.13961 6.20612
639 1 0.0 16.36939 8.13961 10.20653
640 1 0.0 16.36939 8.13961 14.20694
641 1 0.0 16.36939 8.13961 18.20735
642 1 0.0 16.36939 8.13961 22.20776
643 1 0.0 16.36939 18.91087 2.20571
644 1 0.0 16.36939 18.91087 6.20612
645 1 0.0 16.36939 18.91087 10.20653
646 1 0.0 16.36939 18.91087 14.20694
647 1 0.0 16.36939 18.91087 18.20735
648 1 0.0 16.36939 18.91087 22.20776
649 1 0.0 9.88992 2.73138 2.20039
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651 1 0.0 9.88992 2.73138 10.20121
652 1 0.0 9.88992 2.73138 14.20162
653 1 0.0 9.88992 2.73138 18.20203
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657 1 0.0 9.88992 13.50264 10.20121
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659 1 0.0 9.88992 13.50264 18.20203
660 1 0.0 9.88992 13.50264 22.20244
661 1 0.0 22.96801 2.73138 2.20039
662 1 0.0 22.96801 2.73138 6.20080
663 1 0.0 22.96801 2.73138 10.20121
664 1 0.0 22.96801 2.73138 14.20162
665 1 0.0 22.96801 2.73138 18.20203
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668 1 0.0 22.96801 13.50264 6.20080
669 1 0.0 22.96801 13.50264 10.20121
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671 1 0.0 22.96801 13.50264 18.20203
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673 1 0.0 2.40454 10.40844 2.26094
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675 1 0.0 2.40454 10.40844 10.26176
676 1 0.0 2.40454 10.40844 14.26217
677 1 0.0 2.40454 10.40844 18.26258
678 1 0.0 2.40454 10.40844 22.26299
679 1 0.0 2.40454 21.17970 2.26094
680 1 0.0 2.40454 21.17970 6.26135
681 1 0.0 2.40454 21.17970 10.26176
682 1 0.0 2.40454 21.17970 14.26217
683 1 0.0 2.40454 21.17970 18.26258
684 1 0.0 2.40454 21.17970 22.26299
685 1 0.0 15.48263 10.40844 2.26094
686 1 0.0 15.48263 10.40844 6.26135
687 1 0.0 15.48263 10.40844 10.26176
688 1 0.0 15.48263 10.40844 14.26217
689 1 0.0 15.48263 10.40844 18.26258
690 1 0.0 15.48263 10.40844 22.26299
691 1 0.0 15.48263 21.17970 2.26094
692 1 0.0 15.48263 21.17970 6.26135
693 1 0.0 15.48263 21.17970 10.26176
694 1 0.0 15.48263 21.17970 14.26217
695 1 0.0 15.48263 21.17970 18.26258
696 1 0.0 15.48263 21.17970 22.26299
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698 1 0.0 4.25179 5.84358 6.27135
699 1 0.0 4.25179 5.84358 10.27176
700 1 0.0 4.25179 5.84358 14.27217
701 1 0.0 4.25179 5.84358 18.27258
702 1 0.0 4.25179 5.84358 22.27299
703 1 0.0 4.25179 16.61484 2.27094
704 1 0.0 4.25179 16.61484 6.27135
705 1 0.0 4.25179 16.61484 10.27176
706 1 0.0 4.25179 16.61484 14.27217
707 1 0.0 4.25179 16.61484 18.27258
708 1 0.0 4.25179 16.61484 22.27299
709 1 0.0 17.32988 5.84358 2.27094
710 1 0.0 17.32988 5.84358 6.27135
711 1 0.0 17.32988 5.84358 10.27176
712 1 0.0 17.32988 5.84358 14.27217
713 1 0.0 17.32988 5.84358 18.27258
714 1 0.0 17.32988 5.84358 22.27299
715 1 0.0 17.32988 16.61484 2.27094
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717 1 0.0 17.32988 16.61484 10.27176
718 1 0.0 17.32988 16.61484 14.27217
719 1 0.0 17.32988 16.61484 18.27258
720 1 0.0 17.32988 16.61484 22.27299
721 1 0.0 8.94042 5.02200 2.26904
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723 1 0.0 8.94042 5.02200 10.26986
724 1 0.0 8.94042 5.02200 14.27027
725 1 0.0 8.94042 5.02200 18.27068
726 1 0.0 8.94042 5.02200 22.27109
727 1 0.0 8.94042 15.79326 2.26904
728 1 0.0 8.94042 15.79326 6.26945
729 1 0.0 8.94042 15.79326 10.26986
730 1 0.0 8.94042 15.79326 14.27027
731 1 0.0 8.94042 15.79326 18.27068
732 1 0.0 8.94042 15.79326 22.27109
733 1 0.0 22.01851 5.02200 2.26904
734 1 0.0 22.01851 5.02200 6.26945
735 1 0.0 22.01851 5.02200 10.26986
736 1 0.0 22.01851 5.02200 14.27027
737 1 0.0 22.01851 5.02200 18.27068
738 1 0.0 22.01851 5.02200 22.27109
739 1 0.0 22.01851 15.79326 2.26904
740 1 0.0 22.01851 15.79326 6.26945
741 1 0.0 22.01851 15.79326 10.26986
742 1 0.0 22.01851 15.79326 14.27027
743 1 0.0 22.01851 15.79326 18.27068
744 1 0.0 22.01851 15.79326 22.27109
745 1 0.0 10.79544 0.45724 2.27723
746 1 0.0 10.79544 0.45724 6.27764
747 1 0.0 10.79544 0.45724 10.27805
748 1 0.0 10.79544 0.45724 14.27846
749 1 0.0 10.79544 0.45724 18.27887
750 1 0.0 10.79544 0.45724 22.27928
751 1 0.0 10.79544 11.22850 2.27723
752 1 0.0 10.79544 11.22850 6.27764
753 1 0.0 10.79544 11.22850 10.27805
754 1 0.0 10.79544 11.22850 14.27846
755 1 0.0 10.79544 11.22850 18.27887
756 1 0.0 10.79544 11.22850 22.27928
757 1 0.0 23.87353 0.45724 2.27723
758 1 0.0 23.87353 0.45724 6.27764
759 1 0.0 23.87353 0.45724 10.27805
760 1 0.0 23.87353 0.45724 14.27846
761 1 0.0 23.87353 0.45724 18.27887
762 1 0.0 23.87353 0.45724 22.27928
763 1 0.0 23.87353 11.22850 2.27723
764 1 0.0 23.87353 11.22850 6.27764
765 1 0.0 23.87353 11.22850 10.27805
766 1 0.0 23.87353 11.22850 14.27846
767 1 0.0 23.87353 11.22850 18.27887
768 1 0.0 23.87353 11.22850 22.27928
769 1 0.0 0.06644 5.43459 1.19801
770 1 0.0 0.06644 5.43459 5.19842
771 1 0.0 0.06644 5.43459 9.19883
772 1 0.0 0.06644 5.43459 13.19924
773 1 0.0 0.06644 5.43459 17.19965
774 1 0.0 0.06644 5.43459 21.20006
775 1 0.0 0.06644 16.20585 1.19801
776 1 0.0 0.06644 16.20585 5.19842
777 1 0.0 0.06644 16.20585 9.19883
778 1 0.0 0.06644 16.20585 13.19924
779 1 0.0 0.06644 16.20585 17.19965
780 1 0.0 0.06644 16.20585 21.20006
781 1 0.0 13.14453 5.43459 1.19801
782 1 0.0 13.14453 5.43459 5.19842
783 1 0.0 13.14453 5.43459 9.19883
784 1 0.0 13.14453 5.43459 13.19924
785 1 0.0 13.14453 5.43459 17.19965
786 1 0.0 13.14453 5.43459 21.20006
787 1 0.0 13.14453 16.20585 1.19801
788 1 0.0 13.14453 16.20585 5.19842
789 1 0.0 13.14453 16.20585 9.19883
790 1 0.0 13.14453 16.20585 13.19924
791 1 0.0 13.14453 16.20585 17.19965
792 1 0.0 13.14453 16.20585 21.20006
793 1 0.0 6.60188 0.05264 1.20046
794 1 0.0 6.60188 0.05264 5.20087
795 1 0.0 6.60188 0.05264 9.20128
796 1 0.0 6.60188 0.05264 13.20169
797 1 0.0 6.60188 0.05264 17.20210
798 1 0.0 6.60188 0.05264 21.20251
799 1 0.0 6.60188 10.82390 1.20046
800 1 0.0 6.60188 10.82390 5.20087
801 1 0.0 6.60188 10.82390 9.20128
802 1 0.0 6.60188 10.82390 13.20169
803 1 0.0 6.60188 10.82390 17.20210
804 1 0.0 6.60188 10.82390 21.20251
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807 1 0.0 19.67997 0.05264 9.20128
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809 1 0.0 19.67997 0.05264 17.20210
810 1 0.0 19.67997 0.05264 21.20251
811 1 0.0 19.67997 10.82390 1.20046
812 1 0.0 19.67997 10.82390 5.20087
813 1 0.0 19.67997 10.82390 9.20128
814 1 0.0 19.67997 10.82390 13.20169
815 1 0.0 19.67997 10.82390 17.20210
816 1 0.0 19.67997 10.82390 21.20251
817 1 0.0 0.98472 7.71628 1.27026
818 1 0.0 0.98472 7.71628 5.27067
819 1 0.0 0.98472 7.71628 9.27108
820 1 0.0 0.98472 7.71628 13.27149
821 1 0.0 0.98472 7.71628 17.27190
822 1 0.0 0.98472 7.71628 21.27231
823 1 0.0 0.98472 18.48754 1.27026
824 1 0.0 0.98472 18.48754 5.27067
825 1 0.0 0.98472 18.48754 9.27108
826 1 0.0 0.98472 18.48754 13.27149
827 1 0.0 0.98472 18.48754 17.27190
828 1 0.0 0.98472 18.48754 21.27231
829 1 0.0 14.06281 7.71628 1.27026
830 1 0.0 14.06281 7.71628 5.27067
831 1 0.0 14.06281 7.71628 9.27108
832 1 0.0 14.06281 7.71628 13.27149
833 1 0.0 14.06281 7.71628 17.27190
834 1 0.0 14.06281 7.71628 21.27231
835 1 0.0 14.06281 18.48754 1.27026
836 1 0.0 14.06281 18.48754 5.27067
837 1 0.0 14.06281 18.48754 9.27108
838 1 0.0 14.06281 18.48754 13.27149
839 1 0.0 14.06281 18.48754 17.27190
840 1 0.0 14.06281 18.48754 21.27231
841 1 0.0 5.66650 8.53894 1.27109
842 1 0.0 5.66650 8.53894 5.27150
843 1 0.0 5.66650 8.53894 9.27191
844 1 0.0 5.66650 8.53894 13.27232
845 1 0.0 5.66650 8.53894 17.27273
846 1 0.0 5.66650 8.53894 21.27314
847 1 0.0 5.66650 19.31020 1.27109
848 1 0.0 5.66650 19.31020 5.27150
849 1 0.0 5.66650 19.31020 9.27191
850 1 0.0 5.66650 19.31020 13.27232
851 1 0.0 5.66650 19.31020 17.27273
852 1 0.0 5.66650 19.31020 21.27314
853 1 0.0 18.74459 8.53894 1.27109
854 1 0.0 18.74459 8.53894 5.27150
855 1 0.0 18.74459 8.53894 9.27191
856 1 0.0 18.74459 8.53894 13.27232
857 1 0.0 18.74459 8.53894 17.27273
858 1 0.0 18.74459 8.53894 21.27314
859 1 0.0 18.74459 19.31020 1.27109
860 1 0.0 18.74459 19.31020 5.27150
861 1 0.0 18.74459 19.31020 9.27191
862 1 0.0 18.74459 19.31020 13.27232
863 1 0.0 18.74459 19.31020 17.27273
864 1 0.0 18.74459 19.31020 21.27314
865 1 0.0 7.52237 2.33510 1.26902
866 1 0.0 7.52237 2.33510 5.26943
867 1 0.0 7.52237 2.33510 9.26984
868 1 0.0 7.52237 2.33510 13.27025
869 1 0.0 7.52237 2.33510 17.27066
870 1 0.0 7.52237 2.33510 21.27107
871 1 0.0 7.52237 13.10636 1.26902
872 1 0.0 7.52237 13.10636 5.26943
873 1 0.0 7.52237 13.10636 9.26984
874 1 0.0 7.52237 13.10636 13.27025
875 1 0.0 7.52237 13.10636 17.27066
876 1 0.0 7.52237 13.10636 21.27107
877 1 0.0 20.60046 2.33510 1.26902
878 1 0.0 20.60046 2.33510 5.26943
879 1 0.0 20.60046 2.33510 9.26984
880 1 0.0 20.60046 2.33510 13.27025
881 1 0.0 20.60046 2.33510 17.27066
882 1 0.0 20.60046 2.33510 21.27107
883 1 0.0 20.60046 13.10636 1.26902
884 1 0.0 20.60046 13.10636 5.26943
885 1 0.0 20.60046 13.10636 9.26984
886 1 0.0 20.60046 13.10636 13.27025
887 1 0.0 20.60046 13.10636 17.27066
888 1 0.0 20.60046 13.10636 21.27107
889 1 0.0 12.21004 3.15098 1.26262
890 1 0.0 12.21004 3.15098 5.26303
891 1 0.0 12.21004 3.15098 9.26344
892 1 0.0 12.21004 3.15098 13.26385
893 1 0.0 12.21004 3.15098 17.26426
894 1 0.0 12.21004 3.15098 21.26467
895 1 0.0 12.21004 13.92224 1.26262
896 1 0.0 12.21004 13.92224 5.26303
897 1 0.0 12.21004 13.92224 9.26344
898 1 0.0 12.21004 13.92224 13.26385
899 1 0.0 12.21004 13.92224 17.26426
900 1 0.0 12.21004 13.92224 21.26467
901 1 0.0 25.28813 3.15098 1.26262
902 1 0.0 25.28813 3.15098 5.26303
903 1 0.0 25.28813 3.15098 9.26344
904 1 0.0 25.28813 3.15098 13.26385
905 1 0.0 25.28813 3.15098 17.26426
906 1 0.0 25.28813 3.15098 21.26467
907 1 0.0 25.28813 13.92224 1.26262
908 1 0.0 25.28813 13.92224 5.26303
909 1 0.0 25.28813 13.92224 9.26344
910 1 0.0 25.28813 13.92224 13.26385
911 1 0.0 25.28813 13.92224 17.26426
912 1 0.0 25.28813 13.92224 21.26467
913 1 0.0 3.36604 2.72942 0.20120
914 1 0.0 3.36604 2.72942 4.20161
915 1 0.0 3.36604 2.72942 8.20202
916 1 0.0 3.36604 2.72942 12.20243
917 1 0.0 3.36604 2.72942 16.20284
918 1 0.0 3.36604 2.72942 20.20325
919 1 0.0 3.36604 13.50068 0.20120
920 1 0.0 3.36604 13.50068 4.20161
921 1 0.0 3.36604 13.50068 8.20202
922 1 0.0 3.36604 13.50068 12.20243
923 1 0.0 3.36604 13.50068 16.20284
924 1 0.0 3.36604 13.50068 20.20325
925 1 0.0 16.44413 2.72942 0.20120
926 1 0.0 16.44413 2.72942 4.20161
927 1 0.0 16.44413 2.72942 8.20202
928 1 0.0 16.44413 2.72942 12.20243
929 1 0.0 16.44413 2.72942 16.20284
930 1 0.0 16.44413 2.72942 20.20325
931 1 0.0 16.44413 13.50068 0.20120
932 1 0.0 16.44413 13.50068 4.20161
933 1 0.0 16.44413 13.50068 8.20202
934 1 0.0 16.44413 13.50068 12.20243
935 1 0.0 16.44413 13.50068 16.20284
936 1 0.0 16.44413 13.50068 20.20325
937 1 0.0 9.85430 8.13633 0.20338
938 1 0.0 9.85430 8.13633 4.20379
939 1 0.0 9.85430 8.13633 8.20420
940 1 0.0 9.85430 8.13633 12.20461
941 1 0.0 9.85430 8.13633 16.20502
942 1 0.0 9.85430 8.13633 20.20543
943 1 0.0 9.85430 18.90759 0.20338
944 1 0.0 9.85430 18.90759 4.20379
945 1 0.0 9.85430 18.90759 8.20420
946 1 0.0 9.85430 18.90759 12.20461
947 1 0.0 9.85430 18.90759 16.20502
948 1 0.0 9.85430 18.90759 20.20543
949 1 0.0 22.93239 8.13633 0.20338
950 1 0.0 22.93239 8.13633 4.20379
951 1 0.0 22.93239 8.13633 8.20420
952 1 0.0 22.93239 8.13633 12.20461
953 1 0.0 22.93239 8.13633 16.20502
954 1 0.0 22.93239 8.13633 20.20543
955 1 0.0 22.93239 18.90759 0.20338
956 1 0.0 22.93239 18.90759 4.20379
957 1 0.0 22.93239 18.90759 8.20420
958 1 0.0 22.93239 18.90759 12.20461
959 1 0.0 22.93239 18.90759 16.20502
960 1 0.0 22.93239 18.90759 20.20543

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Reactive MD-force field: Au-Au: Keith, J. A. et al. Phys Rev B 2010, 81, 235404; Joshi, K. et al., J. Mat. Chem 2010, 20, 10431-10437
39 ! Number of general parameters
50.0000 !Overcoordination parameter
9.5469 !Overcoordination parameter
26.5405 !Valency angle conjugation parameter
1.7224 !Triple bond stabilisation parameter
6.8702 !Triple bond stabilisation parameter
60.4850 !C2-correction
1.0588 !Undercoordination parameter
4.6000 !Triple bond stabilisation parameter
12.1176 !Undercoordination parameter
13.3056 !Undercoordination parameter
-60.5044 !Triple bond stabilization energy
0.0000 !Lower Taper-radius
10.0000 !Upper Taper-radius
2.8793 !Not used
33.8667 !Valency undercoordination
6.0891 !Valency angle/lone pair parameter
1.0563 !Valency angle
2.0384 !Valency angle parameter
6.1431 !Not used
6.9290 !Double bond/angle parameter
0.3989 !Double bond/angle parameter: overcoord
3.9954 !Double bond/angle parameter: overcoord
-2.4837 !Not used
5.7796 !Torsion/BO parameter
10.0000 !Torsion overcoordination
1.9487 !Torsion overcoordination
-1.2327 !Conjugation 0 (not used)
2.1645 !Conjugation
1.5591 !vdWaals shielding
0.1000 !Cutoff for bond order (*100)
2.1365 !Valency angle conjugation parameter
0.6991 !Overcoordination parameter
50.0000 !Overcoordination parameter
1.8512 !Valency/lone pair parameter
0.5000 !Not used
20.0000 !Not used
5.0000 !Molecular energy (not used)
0.0000 !Molecular energy (not used)
2.6962 !Valency angle conjugation parameter
3 ! Nr of atoms; cov.r; valency;a.m;Rvdw;Evdw;gammaEEM;cov.r2;#
alfa;gammavdW;valency;Eunder;Eover;chiEEM;etaEEM;n.u.
cov r3;Elp;Heat inc.;n.u.;n.u.;n.u.;n.u.
ov/un;val1;n.u.;val3,vval4
H 0.8930 1.0000 1.0080 1.3550 0.0930 0.8203 -0.1000 1.0000
8.2230 33.2894 1.0000 0.0000 121.1250 3.7248 9.6093 1.0000
-0.1000 0.0000 61.6606 3.0408 2.4197 0.0003 1.0698 0.0000
-19.4571 4.2733 1.0338 1.0000 2.8793 0.0000 0.0000 0.0000
O 1.2450 2.0000 15.9990 2.3890 0.1000 1.0898 1.0548 6.0000
9.7300 13.8449 4.0000 37.5000 116.0768 8.5000 8.3122 2.0000
0.9049 0.4056 59.0626 3.5027 0.7640 0.0021 0.9745 0.0000
-3.5500 2.9000 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000
Au 2.0074 1.0000 196.9665 2.1413 0.3730 0.9623 -1.0000 1.0000
12.1061 2.1635 1.0000 0.0000 0.0000 6.0000 5.6481 0.0000
-1.0000 0.0000 92.5070 6.2293 5.2294 0.1542 0.8563 0.0000
-24.8303 2.9867 1.0338 6.2998 2.5791 0.0000 0.0000 0.0000
6 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6
pbe2;pbo3;pbo4;n.u.;pbo1;pbo2;ovcorr
1 1 153.3934 0.0000 0.0000 -0.4600 0.0000 1.0000 6.0000 0.7300
6.2500 1.0000 0.0000 1.0000 -0.0790 6.0552 0.0000 0.0000
2 2 142.2858 145.0000 50.8293 0.2506 -0.1000 1.0000 29.7503 0.6051
0.3451 -0.1055 9.0000 1.0000 -0.1225 5.5000 1.0000 0.0000
1 2 160.0000 0.0000 0.0000 -0.5725 0.0000 1.0000 6.0000 0.5626
1.1150 1.0000 0.0000 0.0000 -0.0920 4.2790 0.0000 0.0000
1 3 100.1691 0.0000 0.0000 -0.2641 0.0000 1.0000 6.0000 0.1273
8.0163 1.0000 0.0000 1.0000 -0.1717 9.3297 0.0000 0.0000
2 3 120.1812 0.0000 0.0000 -0.0090 -0.2000 1.0000 16.0000 0.1884
0.0577 -0.2000 15.0000 1.0000 -0.1541 6.1034 1.0000 0.0000
3 3 142.6814 0.0000 0.0000 -0.0100 -0.2000 0.0000 16.0000 0.3663
0.2903 -0.2000 15.0000 1.0000 -0.1517 5.2066 0.0000 0.0000
3 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2
1 2 0.0283 1.2885 10.9190 0.9215 -1.0000 -1.0000
1 3 0.1644 1.3669 12.0930 1.7000 -1.0000 -1.0000
2 3 0.1645 1.8867 9.8430 1.6576 -1.0000 -1.0000
17 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2;val(bo)
1 1 1 0.0000 27.9213 5.8635 0.0000 0.0000 0.0000 1.0400
2 2 2 80.7324 30.4554 0.9953 0.0000 1.6310 50.0000 1.0783
1 2 2 75.6935 50.0000 2.0000 0.0000 1.0000 0.0000 1.1680
1 2 1 85.8000 9.8453 2.2720 0.0000 2.8635 0.0000 1.5800
2 1 2 0.0000 15.0000 2.8900 0.0000 0.0000 0.0000 2.8774
1 1 2 0.0000 8.5744 3.0000 0.0000 0.0000 0.0000 1.0421
1 1 3 0.0000 1.0000 1.0000 0.0000 1.0001 0.0000 1.2500
1 3 1 90.0000 20.0000 1.0000 0.0000 1.0000 0.0000 1.2500
3 1 3 0.0000 10.0000 1.0000 0.0000 1.0000 0.0000 1.2500
1 3 3 80.0000 10.0000 1.0000 0.0000 1.0000 0.0000 1.2500
1 2 3 70.0000 10.0000 1.0000 0.0000 1.0500 0.0000 1.2500
2 1 3 0.0000 5.0000 2.0000 0.0000 1.0000 0.0000 1.2500
1 3 2 30.0000 10.0000 2.0000 0.0000 1.0000 0.0000 1.2500
2 2 3 80.3915 36.3302 1.5083 0.0000 1.0000 0.0000 1.5506
2 3 2 14.1302 7.6175 6.2730 0.0000 0.5000 0.0000 1.0917
3 2 3 0.1000 2.8512 8.0000 0.0000 0.5000 0.0000 1.0000
2 3 3 6.7044 15.5303 0.5696 0.0000 0.1000 0.0000 1.5220
9 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n
1 2 2 1 2.5000 -4.0000 0.9000 -2.5000 -1.0000 0.0000 0.0000
1 2 2 2 0.8302 -4.0000 -0.7763 -2.5000 -1.0000 0.0000 0.0000
2 2 2 2 -2.5000 -4.0000 1.0000 -2.5000 -1.0000 0.0000 0.0000
0 1 1 0 0.0000 0.0000 0.0000 0.0000 -1.2327 0.0000 0.0000
0 1 2 0 0.0000 0.1000 0.0200 -2.5415 -1.2327 0.0000 0.0000
0 2 2 0 0.5511 25.4150 1.1330 -5.1903 -1.0000 0.0000 0.0000
1 2 3 3 0.0000 0.0100 0.0100 -5.0000 0.0000 0.0000 0.0000
1 2 2 3 0.0000 0.0000 0.0000 -5.0000 0.0000 0.0000 0.0000
3 2 2 3 0.0000 0.0000 0.0000 -5.0000 0.0000 0.0000 0.0000
1 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1
2 1 2 2.1200 -3.5800 1.4500 19.5000

23
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# REAX potential for AuO system
# .....
units real
atom_style charge
read_data data.AuO
pair_style reax/c lmp_control
pair_coeff * * ffield.reax.AuO O Au
neighbor 2 bin
neigh_modify every 10 delay 0 check no
fix 1 all nve
fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq
fix 3 all temp/berendsen 500.0 500.0 100.0
timestep 0.25
#dump 1 all atom 30 dump.reax.auo
run 100

17
examples/reax/AuO/lmp_control Normal file
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simulation_name AuO_example ! output files will carry this name + their specific ext
tabulate_long_range 10000 ! denotes the granularity of long range tabulation, 0 means no tabulation
energy_update_freq 1
nbrhood_cutoff 4.5 ! near neighbors cutoff for bond calculations in A
hbond_cutoff 6.0 ! cutoff distance for hydrogen bond interactions
bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs
thb_cutoff 0.001 ! cutoff value for three body interactions
write_freq 1 ! write trajectory after so many steps
traj_title AuO ! (no white spaces)
atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
atom_forces 1 ! 0: basic atom format, 1: print force on each atom in the trajectory file
atom_velocities 0 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file

2
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1 8.5000 16.6244 1.0898
2 6.0000 11.2962 0.9623

25
examples/reax/CHO/README Normal file
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Disclaimer: Using these force fields for systems they
have not been explicitly trained against may produce
unrealistic results. Please see the README file in
each subdirectory for more detailed information.
Hydrocarbon oxidation C/H/O:
The follow information is reproduced from:
"Chenoweth, K.; van Duin, A.C.T.; Goddard, W.A.
J. Phys. Chem. A 2008, 112, 1040-1053."
- To obtain the H/C/O compound data required to
extend the hydrocarbon-training set, DFT
calculations were performed on the following systems:
(a) dissociation energies for various bonds
containing carbon, oxygen, and hydrogen. The
ground state structure was obtained through
full geometry optimization. Dissociation curves
were calculated by constraining only the bond length of
interest and re-optimization of the remaining
internal coordinates. Optimization was also performed
for the various angles and torsions associated
with C/H/O interactions.

122
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# CHO example
105 atoms
3 atom types
0 25.000 xlo xhi
0 25.000 ylo yhi
0 25.000 zlo zhi
Masses
1 1.0080
2 12.0107
3 15.9994
Atoms
1 2 0.0 10.67229 14.36836 12.47166
2 1 0.0 11.02446 14.91550 13.35233
3 1 0.0 11.02446 14.91549 11.59096
4 1 0.0 9.57932 14.41980 12.47166
5 2 0.0 11.17534 12.87608 12.47165
6 1 0.0 10.79792 12.33546 13.34037
7 1 0.0 10.79790 12.33545 11.60294
8 2 0.0 12.75013 12.93134 12.47163
9 1 0.0 13.13241 13.47175 11.60486
10 1 0.0 13.13241 13.47210 13.33818
11 2 0.0 13.22294 11.42815 12.47199
12 1 0.0 12.83858 10.89166 11.60377
13 1 0.0 12.83959 10.89255 13.34119
14 2 0.0 14.79762 11.45137 12.47107
15 1 0.0 15.21044 10.43808 12.47354
16 1 0.0 15.19550 11.96345 11.58877
17 1 0.0 15.19648 11.96815 13.35018
18 2 0.0 0.24250 0.91354 1.10383
19 1 0.0 0.97225 1.67509 1.39797
20 1 0.0 24.87363 1.18825 0.11010
21 1 0.0 24.39847 0.98637 1.79630
22 2 0.0 0.86944 24.46895 1.11508
23 1 0.0 1.21047 24.19771 2.11484
24 1 0.0 0.12679 23.71752 0.84453
25 2 0.0 2.06454 24.48829 0.08825
26 1 0.0 1.72846 24.75977 24.08683
27 1 0.0 2.80951 0.23920 0.35408
28 2 0.0 2.67036 23.03401 0.12171
29 1 0.0 1.92204 22.28680 24.85503
30 1 0.0 3.00638 22.76782 1.12450
31 2 0.0 3.87027 23.02208 24.10132
32 1 0.0 4.35176 22.04072 24.06515
33 1 0.0 3.54082 23.26189 23.08511
34 1 0.0 4.63935 23.75310 24.37121
35 2 0.0 1.37929 14.62909 17.52744
36 1 0.0 1.08393 15.52196 18.08818
37 1 0.0 2.47385 14.59977 17.52258
38 1 0.0 1.05260 14.77122 16.49293
39 2 0.0 0.76275 13.31937 18.14786
40 1 0.0 24.67295 13.35030 18.12450
41 1 0.0 1.04396 12.44064 17.56651
42 2 0.0 1.30113 13.22425 19.62581
43 1 0.0 2.39107 13.19385 19.65447
44 1 0.0 1.02336 14.10169 20.21106
45 2 0.0 0.66878 11.90830 20.21883
46 1 0.0 0.94960 11.03396 19.63080
47 1 0.0 24.57945 11.94426 20.18968
48 2 0.0 1.19125 11.78568 21.69954
49 1 0.0 0.79365 10.89123 22.18875
50 1 0.0 2.28374 11.72162 21.74071
51 1 0.0 0.89616 12.64769 22.30679
52 2 0.0 11.41750 7.16471 22.76002
53 1 0.0 11.74866 7.28340 21.72336
54 1 0.0 11.72154 8.06612 23.30055
55 1 0.0 11.97469 6.32478 23.18558
56 2 0.0 9.86319 6.92474 22.85179
57 1 0.0 9.57626 6.01094 22.33031
58 1 0.0 9.54930 6.78307 23.88660
59 2 0.0 9.17390 8.18942 22.21244
60 1 0.0 9.45849 9.10599 22.73021
61 1 0.0 9.48557 8.33580 21.17777
62 2 0.0 7.62459 7.92132 22.31840
63 1 0.0 7.31756 7.77569 23.35472
64 1 0.0 7.34468 7.00469 21.79795
65 2 0.0 6.90692 9.17258 21.68631
66 1 0.0 5.81845 9.06496 21.71809
67 1 0.0 7.15914 10.09632 22.21721
68 1 0.0 7.18992 9.31630 20.63835
69 2 0.0 4.69047 14.13340 23.48572
70 1 0.0 4.95366 15.17281 23.26391
71 1 0.0 5.39163 13.78010 24.24888
72 1 0.0 4.87514 13.55000 22.57874
73 2 0.0 3.19477 13.99798 23.95930
74 1 0.0 2.50599 14.33002 23.18163
75 1 0.0 2.93803 12.95591 24.15345
76 2 0.0 3.05322 14.87431 0.26136
77 1 0.0 3.74058 14.54651 1.04202
78 1 0.0 3.30993 15.91730 0.07257
79 2 0.0 1.55058 14.71961 0.71013
80 1 0.0 1.29864 13.67531 0.89801
81 1 0.0 0.86725 15.05003 24.92701
82 2 0.0 1.37850 15.58633 2.01380
83 1 0.0 0.35341 15.53527 2.39297
84 1 0.0 2.04062 15.24695 2.81709
85 1 0.0 1.60704 16.64178 1.83261
86 3 0.0 8.51658 13.05007 22.43728
87 3 0.0 9.43965 13.72051 21.88842
88 3 0.0 18.16518 4.73455 8.81928
89 3 0.0 18.65469 4.57291 7.66370
90 3 0.0 6.43553 20.34119 24.80049
91 3 0.0 6.44898 20.31621 23.53493
92 3 0.0 21.90539 11.54301 19.82384
93 3 0.0 20.76137 11.61918 20.36007
94 3 0.0 3.42232 11.07545 5.77130
95 3 0.0 3.88671 10.95299 4.60048
96 3 0.0 11.93988 4.94134 20.86058
97 3 0.0 12.98804 5.47798 20.39555
98 3 0.0 14.08646 9.50799 20.80806
99 3 0.0 14.09449 10.68237 20.33642
100 3 0.0 3.45246 19.93144 16.38965
101 3 0.0 2.86282 19.60263 15.31936
102 3 0.0 12.85008 21.95287 13.63796
103 3 0.0 12.06593 21.16486 14.24238
104 3 0.0 24.47055 7.42219 14.24997
105 3 0.0 24.43181 7.37102 12.98624

123
examples/reax/CHO/ffield.reax.cho Executable file
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Reactive MD-force field c/h/o combustion force field: Chenoweth, K.; van Duin, A.C.T.; Goddard, W.A. J. Phys. Chem. A 2008, 112, 1040-1053.
39 ! Number of general parameters
50.0000 !p(boc1)
9.5469 !p(boc2)
26.5405 !p(coa2)
1.5105 !p(trip4)
6.6630 !p(trip3)
70.0000 !kc2
1.0588 !p(ovun6)
4.6000 !p(trip2)
12.1176 !p(ovun7)
13.3056 !p(ovun8)
-70.1292 !p(trip1)
0.0000 !Lower Taper-radius (swa)
10.0000 !Upper Taper-radius (swb)
0.0000 !not used
33.8667 !p(val7)
6.0891 !p(lp1)
1.0563 !p(val9)
2.0384 !p(val10)
6.1431 !not used
6.9290 !p(pen2)
0.3989 !p(pen3)
3.9954 !p(pen4)
0.0000 !not used
5.7796 !p(tor2)
10.0000 !p(tor3)
1.9487 !p(tor4)
0.0000 !not used
2.1645 !p(cot2)
1.5591 !p(vdW1)
0.1000 !Cutoff for bond order*100 (cutoff)
2.1365 !p(coa4)
0.6991 !p(ovun4)
50.0000 !p(ovun3)
1.8512 !p(val8)
0.0000 !not used
0.0000 !not used
0.0000 !not used
0.0000 !not used
2.6962 !p(coa3)
3 ! Nr of atoms; atomID;ro(sigma); Val;atom mass;Rvdw;Dij;gamma;ro(pi);Val(e)
alfa;gamma(w);Val(angle);p(ovun5);n.u.;chiEEM;etaEEM;n.u.
ro(pipi);p(lp2);Heat increment;p(boc4);p(boc3);p(boc5),n.u.;n.u.
p(ovun2);p(val3);n.u.;Val(boc);p(val5);n.u.;n.u.;n.u.
C 1.3825 4.0000 12.0000 1.9133 0.1853 0.9000 1.1359 4.0000
9.7602 2.1346 4.0000 33.2433 79.5548 5.8678 7.0000 0.0000
1.2104 0.0000 199.0303 8.6991 34.7289 13.3894 0.8563 0.0000
-2.8983 2.5000 1.0564 4.0000 2.9663 0.0000 0.0000 0.0000
H 0.7853 1.0000 1.0080 1.5904 0.0419 1.0206 -0.1000 1.0000
9.3557 5.0518 1.0000 0.0000 121.1250 5.3200 7.4366 1.0000
-0.1000 0.0000 62.4879 1.9771 3.3517 0.7571 1.0698 0.0000
-15.7683 2.1488 1.0338 1.0000 2.8793 0.0000 0.0000 0.0000
O 1.2477 2.0000 15.9990 1.9236 0.0904 1.0503 1.0863 6.0000
10.2127 7.7719 4.0000 36.9573 116.0768 8.5000 8.9989 2.0000
0.9088 1.0003 60.8726 20.4140 3.3754 0.2702 0.9745 0.0000
-3.6141 2.7025 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000
6 ! Nr of bonds; at1;at2;De(sigma);De(pi);De(pipi);p(be1);p(bo5);13corr;n.u.;p(bo6),p(ovun1)
p(be2);p(bo3);p(bo4);n.u.;p(bo1);p(bo2)
1 1 156.5953 100.0397 80.0000 -0.8157 -0.4591 1.0000 37.7369 0.4235
0.4527 -0.1000 9.2605 1.0000 -0.0750 6.8316 1.0000 0.0000
1 2 170.2316 0.0000 0.0000 -0.5931 0.0000 1.0000 6.0000 0.7140
5.2267 1.0000 0.0000 1.0000 -0.0500 6.8315 0.0000 0.0000
2 2 156.0973 0.0000 0.0000 -0.1377 0.0000 1.0000 6.0000 0.8240
2.9907 1.0000 0.0000 1.0000 -0.0593 4.8358 0.0000 0.0000
1 3 160.4802 105.1693 23.3059 -0.3873 -0.1613 1.0000 10.8851 1.0000
0.5341 -0.3174 7.0303 1.0000 -0.1463 5.2913 0.0000 0.0000
3 3 60.1463 176.6202 51.1430 -0.2802 -0.1244 1.0000 29.6439 0.9114
0.2441 -0.1239 7.6487 1.0000 -0.1302 6.2919 1.0000 0.0000
2 3 180.4373 0.0000 0.0000 -0.8074 0.0000 1.0000 6.0000 0.5514
1.2490 1.0000 0.0000 1.0000 -0.0657 5.0451 0.0000 0.0000
3 ! Nr of off-diagonal terms. at1;at2;Dij;RvdW;alfa;ro(sigma);ro(pi);ro(pipi)
1 2 0.1219 1.4000 9.8442 1.1203 -1.0000 -1.0000
2 3 0.0344 1.6800 10.3247 0.9013 -1.0000 -1.0000
1 3 0.1131 1.8523 9.8442 1.2775 1.1342 1.0621
18 ! Nr of angles. at1;at2;at3;Thetao,o;p(val1);p(val2);p(coa1);p(val7);p(pen1);p(val4)
1 1 1 67.2326 22.0695 1.6286 0.0000 1.7959 15.4141 1.8089
1 1 2 65.2527 14.3185 6.2977 0.0000 0.5645 0.0000 1.1530
2 1 2 70.0840 25.3540 3.4508 0.0000 0.0050 0.0000 3.0000
1 2 2 0.0000 0.0000 6.0000 0.0000 0.0000 0.0000 1.0400
1 2 1 0.0000 3.4110 7.7350 0.0000 0.0000 0.0000 1.0400
2 2 2 0.0000 27.9213 5.8635 0.0000 0.0000 0.0000 1.0400
1 1 3 49.5561 7.3771 4.9568 0.0000 0.7533 15.9906 1.0010
3 1 3 77.1171 39.8746 2.5403 -24.3902 1.7740 -42.9758 2.1240
2 1 3 65.0000 14.2057 4.8649 0.0000 0.3504 0.0000 1.7185
1 3 1 74.3994 44.7500 0.7982 0.0000 3.0000 0.0000 1.0528
1 3 3 77.9854 36.6201 2.0201 0.0000 0.7434 67.0264 3.0000
3 3 3 80.7324 30.4554 0.9953 0.0000 1.6310 50.0000 1.0783
1 3 2 71.5018 21.7062 0.4735 0.0000 0.5186 0.0000 1.1793
2 3 3 84.9468 23.3540 1.5057 0.0000 2.6374 0.0000 1.3023
2 3 2 77.0645 10.4737 1.2895 0.0000 0.9924 0.0000 1.1043
1 2 3 0.0000 25.0000 3.0000 0.0000 1.0000 0.0000 1.0400
3 2 3 0.0000 0.0148 6.0000 0.0000 0.0000 0.0000 1.0400
2 2 3 0.0000 9.7025 6.0000 0.0000 0.0000 0.0000 1.0400
26 ! Nr of torsions. at1;at2;at3;at4;;V1;V2;V3;p(tor1);p(cot1);n.u;n.u.
1 1 1 1 -0.2500 11.5822 0.1879 -4.7057 -2.2047 0.0000 0.0000
1 1 1 2 -0.2500 31.2596 0.1709 -4.6391 -1.9002 0.0000 0.0000
2 1 1 2 -0.1770 30.0252 0.4340 -5.0019 -2.0697 0.0000 0.0000
1 1 1 3 -0.7098 22.2951 0.0060 -2.5000 -2.1688 0.0000 0.0000
2 1 1 3 -0.3568 22.6472 0.6045 -4.0088 -1.0000 0.0000 0.0000
3 1 1 3 -0.0528 6.8150 0.7498 -5.0913 -1.0000 0.0000 0.0000
1 1 3 1 2.0007 25.5641 -0.0608 -2.6456 -1.1766 0.0000 0.0000
1 1 3 2 -1.1953 42.1545 -1.0000 -8.0821 -1.0000 0.0000 0.0000
2 1 3 1 -0.9284 34.3952 0.7285 -2.5440 -2.4641 0.0000 0.0000
2 1 3 2 -2.5000 79.6980 1.0000 -3.5697 -2.7501 0.0000 0.0000
1 1 3 3 -0.0179 5.0603 -0.1894 -2.5000 -2.0399 0.0000 0.0000
2 1 3 3 -0.5583 80.0000 1.0000 -4.4000 -3.0000 0.0000 0.0000
3 1 3 1 -2.5000 76.0427 -0.0141 -3.7586 -2.9000 0.0000 0.0000
3 1 3 2 0.0345 78.9586 -0.6810 -4.1777 -3.0000 0.0000 0.0000
3 1 3 3 -2.5000 66.3525 0.3986 -3.0293 -3.0000 0.0000 0.0000
1 3 3 1 2.5000 -0.5332 1.0000 -3.5096 -2.9000 0.0000 0.0000
1 3 3 2 -2.5000 3.3219 0.7180 -5.2021 -2.9330 0.0000 0.0000
2 3 3 2 2.2500 -6.2288 1.0000 -2.6189 -1.0000 0.0000 0.0000
1 3 3 3 0.0531 -17.3983 1.0000 -2.5000 -2.1584 0.0000 0.0000
2 3 3 3 0.4723 -12.4144 -1.0000 -2.5000 -1.0000 0.0000 0.0000
3 3 3 3 -2.5000 -25.0000 1.0000 -2.5000 -1.0000 0.0000 0.0000
0 1 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0 2 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0 2 3 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000
0 1 1 0 0.0000 50.0000 0.3000 -4.0000 -2.0000 0.0000 0.0000
0 3 3 0 0.5511 25.4150 1.1330 -5.1903 -1.0000 0.0000 0.0000
1 ! Nr of hydrogen bonds. at1;at2;at3;r(hb);p(hb1);p(hb2);p(hb3)
3 2 3 1.9682 -4.4628 1.7976 3.0000

23
examples/reax/CHO/in.CHO Normal file
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# REAX potential for CHO system
# .....
units real
atom_style charge
read_data data.CHO
pair_style reax/c lmp_control
pair_coeff * * ffield.reax.cho H C O
neighbor 2 bin
neigh_modify every 10 delay 0 check no
fix 1 all nve
fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq
fix 3 all temp/berendsen 500.0 500.0 100.0
timestep 0.25
#dump 1 all atom 30 dump.reax.cho
run 3000

17
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simulation_name CHO_example ! output files will carry this name + their specific ext
tabulate_long_range 10000 ! denotes the granularity of long range tabulation, 0 means no tabulation
energy_update_freq 1
nbrhood_cutoff 4.5 ! near neighbors cutoff for bond calculations in A
hbond_cutoff 6.0 ! cutoff distance for hydrogen bond interactions
bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs
thb_cutoff 0.001 ! cutoff value for three body interactions
write_freq 1 ! write trajectory after so many steps
traj_title CHO ! (no white spaces)
atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
atom_forces 1 ! 0: basic atom format, 1: print force on each atom in the trajectory file
atom_velocities 0 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file

3
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1 5.3200 14.8732 1.0206
2 5.8678 14.0000 0.9000
3 8.5000 17.9978 1.0503

13
examples/reax/FC/README Normal file
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Disclaimer: Using these force fields for systems they
have not been explicitly trained against may produce
unrealistic results. Please see the README file in
each subdirectory for more detailed information.
F/C/H
The follow information is reproduced from:
"C_F_H (Fluorographene): Sandeep Kumar Singh, S. Goverapet Srinivasan, M. Neek-Amal, S. Costamagna, Adri C. T. van Duin, and F. M. Peeters Phys. Rev. B 87, 104114 (2013)."
- The ReaxFF force field parameters have been fit
to a large quantum mechanics (QM) training set containing
monolayer of fluorographene at various temperature.

17296
examples/reax/FC/data.FC Normal file
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File diff suppressed because it is too large Load Diff

361
examples/reax/FC/ffield.reax.FC Normal file
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Reactive MD-force field: Ni/C (Mueller et al., 2009)
39 ! Number of general parameters
50.0000 !Overcoordination parameter
9.5469 !Overcoordination parameter
26.5405 !Valency angle conjugation parameter
1.7224 !Triple bond stabilisation parameter
6.8702 !Triple bond stabilisation parameter
60.4850 !C2-correction
1.0588 !Undercoordination parameter
4.6000 !Triple bond stabilisation parameter
12.1176 !Undercoordination parameter
13.3056 !Undercoordination parameter
-70.5044 !Triple bond stabilization energy
0.0000 !Lower Taper-radius
10.0000 !Upper Taper-radius
2.8793 !Not used
33.8667 !Valency undercoordination
6.0891 !Valency angle/lone pair parameter
1.0563 !Valency angle
2.0384 !Valency angle parameter
6.1431 !Not used
6.9290 !Double bond/angle parameter
0.3842 !Double bond/angle parameter: overcoord
2.9294 !Double bond/angle parameter: overcoord
-2.4837 !Not used
5.7796 !Torsion/BO parameter
10.0000 !Torsion overcoordination
1.9487 !Torsion overcoordination
-1.2327 !Conjugation 0 (not used)
2.1645 !Conjugation
1.5591 !vdWaals shielding
0.1000 !Cutoff for bond order (*100)
2.1365 !Valency angle conjugation parameter
0.6991 !Overcoordination parameter
50.0000 !Overcoordination parameter
1.8512 !Valency/lone pair parameter
0.5000 !Not used
20.0000 !Not used
5.0000 !Molecular energy (not used)
0.0000 !Molecular energy (not used)
2.6962 !Valency angle conjugation parameter
10 ! Nr of atoms; cov.r; valency;a.m;Rvdw;Evdw;gammaEEM;cov.r2;#
alfa;gammavdW;valency;Eunder;Eover;chiEEM;etaEEM;n.u.
cov r3;Elp;Heat inc.;n.u.;n.u.;n.u.;n.u.
ov/un;val1;n.u.;val3,vval4
C 1.3831 4.0000 12.0000 1.8814 0.1923 0.9000 1.1363 4.0000
9.7821 2.1317 4.0000 30.0000 79.5548 5.9666 7.0000 0.0000
1.2071 0.0000 186.1720 9.0068 34.9357 13.5366 0.8563 0.0000
-2.8983 2.5675 1.0564 4.0000 2.9663 0.0000 0.0000 0.0000
H 0.8873 1.0000 1.0080 1.5420 0.0598 0.6883 -0.1000 1.0000
8.1910 30.9706 1.0000 0.0000 121.1250 3.5768 10.5896 1.0000
-0.1000 0.0000 54.0596 1.3986 2.1457 0.0003 1.0698 0.0000
-15.7683 2.1488 1.0338 1.0000 2.8793 0.0000 0.0000 0.0000
O 1.2450 2.0000 15.9990 2.3878 0.1023 1.0903 1.0548 6.0000
10.5750 32.3923 4.0000 37.5000 116.0768 8.5000 7.5600 2.0000
0.9049 -1.0100 70.1357 2.7162 3.2532 0.0021 0.9745 0.0000
-3.6141 2.7025 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000
N 1.2333 3.0000 14.0000 1.9324 0.1376 0.8596 1.1748 5.0000
10.0667 7.8431 4.0000 32.2482 100.0000 6.8418 6.3404 2.0000
1.0433 13.7673 139.9837 2.1961 3.0696 2.7683 0.9745 0.0000
-4.3875 2.6192 1.0183 4.0000 2.8793 0.0000 0.0000 0.0000
S 1.9405 2.0000 32.0600 2.0677 0.2099 1.0336 1.5479 6.0000
9.9575 4.9055 4.0000 52.9998 112.1416 5.6210 8.2545 2.0000
1.4601 9.7177 71.1843 5.7487 23.2859 12.7147 0.9745 0.0000
-11.0000 2.7466 1.0338 6.2998 2.8793 0.0000 0.0000 0.0000
F 1.2100 1.0000 18.9984 1.8601 0.1200 0.3000 -0.1000 7.0000
11.5000 7.5000 4.0000 9.2533 0.2000 9.0000 15.0000 0.0000
-1.0000 35.0000 33.1268 6.9821 4.1799 1.0561 0.0000 0.0000
-7.3000 2.6656 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000
Pt 1.9820 2.0000 195.0800 2.0423 0.3309 0.3738 -1.0000 2.0000
12.3677 6.0083 2.0000 0.0000 0.0000 5.6538 6.2512 0.0000
-1.0000 0.0000 142.6300 26.2350 3.2757 0.1586 0.8563 0.0000
-13.0000 1.7934 1.0338 5.0000 2.5791 0.0000 0.0000 0.0000
Cl 1.8500 1.0000 35.4500 2.0155 0.2300 0.8218 -1.0000 7.0000
11.5000 8.1330 1.0000 0.0000 0.0000 8.5038 8.0852 0.0000
-1.0000 0.0000 42.6300 6.2293 5.2294 0.1542 0.8563 0.0000
-10.2080 2.9867 1.0338 1.0000 2.5791 0.0000 0.0000 0.0000
Ni 1.8201 2.0000 58.6900 1.9449 0.1880 0.8218 0.1000 2.0000
12.1594 3.8387 2.0000 0.0000 0.0000 4.8038 7.3852 0.0000
-1.0000 0.0000 95.6300 50.6786 0.6762 0.0981 0.8563 0.0000
-3.7733 3.6035 1.0338 8.0000 2.5791 0.0000 0.0000 0.0000
X -0.1000 2.0000 1.0080 2.0000 0.0000 1.0000 -0.1000 6.0000
10.0000 2.5000 4.0000 0.0000 0.0000 8.5000 1.5000 0.0000
-0.1000 0.0000 -2.3700 8.7410 13.3640 0.6690 0.9745 0.0000
-11.0000 2.7466 1.0338 2.0000 2.8793 0.0000 0.0000 0.0000
39 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6
pbe2;pbo3;pbo4;n.u.;pbo1;pbo2;ovcorr
1 1 143.3883 96.3926 76.4404 -0.7767 -0.4710 1.0000 34.9900 0.5108
0.4271 -0.1116 9.0638 1.0000 -0.0840 6.7452 1.0000 0.0000
1 2 181.9084 0.0000 0.0000 -0.4768 0.0000 1.0000 6.0000 0.7499
12.8085 1.0000 0.0000 1.0000 -0.0608 6.9928 0.0000 0.0000
2 2 168.2342 0.0000 0.0000 -0.2191 0.0000 1.0000 6.0000 1.0062
6.1152 1.0000 0.0000 1.0000 -0.0889 6.0000 0.0000 0.0000
1 3 158.6946 107.4583 23.3136 -0.4240 -0.1743 1.0000 10.8209 1.0000
0.5322 -0.3113 7.0000 1.0000 -0.1447 5.2450 0.0000 0.0000
3 3 200.0000 230.7321 50.8293 0.2506 -0.1000 1.0000 29.7503 0.6051
0.3451 -0.1055 9.0000 1.0000 -0.1225 5.5000 1.0000 0.0000
1 4 134.1215 140.2179 79.9745 0.0163 -0.1428 1.0000 27.0617 0.2000
0.1387 -0.3681 7.1611 1.0000 -0.1000 5.0825 1.0000 0.0000
3 4 130.8596 169.4551 40.0000 0.3837 -0.1639 1.0000 35.0000 0.2000
1.0000 -0.3579 7.0004 1.0000 -0.1193 6.8773 1.0000 0.0000
4 4 157.9384 82.5526 152.5336 0.4010 -0.1034 1.0000 12.4261 0.5828
0.1578 -0.1509 11.9186 1.0000 -0.0861 5.4271 1.0000 0.0000
2 3 163.1043 0.0000 0.0000 -0.4155 0.0000 1.0000 6.0000 0.3607
1.9380 1.0000 0.0000 0.0000 -0.0778 4.3082 0.0000 0.0000
2 4 231.8173 0.0000 0.0000 -0.3364 0.0000 1.0000 6.0000 0.4402
8.8910 1.0000 0.0000 1.0000 -0.0327 6.5754 0.0000 0.0000
1 5 128.7959 56.4134 39.0716 0.0688 -0.4463 1.0000 31.1766 0.4530
0.1955 -0.3587 6.2148 1.0000 -0.0770 6.6386 1.0000 0.0000
2 5 136.1049 0.0000 0.0000 -0.4669 0.0000 1.0000 6.0000 0.3803
10.5730 1.0000 0.0000 1.0000 -0.1000 7.0000 1.0000 0.0000
3 5 165.3308 220.0000 40.0000 0.7131 -0.2406 1.0000 22.1005 0.2000
0.8027 -0.2748 8.3393 1.0000 -0.1043 5.6108 1.0000 0.0000
4 5 130.0000 180.0000 0.0000 0.5000 -0.2000 1.0000 40.0000 0.3000
0.4000 -0.2500 9.0000 1.0000 -0.1000 6.0000 1.0000 0.0000
5 5 96.1871 93.7006 68.6860 0.0955 -0.4781 1.0000 17.8574 0.6000
0.2723 -0.2373 9.7875 1.0000 -0.0950 6.4757 1.0000 0.0000
1 6 237.8781 0.0000 0.0000 -0.7438 -0.5000 1.0000 35.0000 1.0460
3.6661 -0.2500 15.0000 1.0000 -0.0800 5.4719 1.0000 0.0000
2 6 0.0000 0.0000 0.0000 -0.4643 0.0000 1.0000 6.0000 0.6151
12.3710 1.0000 0.0000 1.0000 -0.1008 8.5980 0.0000 0.0000
3 6 0.0000 0.0000 0.0000 0.2500 -0.5000 1.0000 45.0000 0.6000
0.4000 -0.2500 15.0000 1.0000 -0.1000 10.0000 1.0000 0.0000
4 6 0.0000 0.0000 0.0000 -0.4643 0.0000 1.0000 6.0000 0.6151
12.3710 1.0000 0.0000 1.0000 -0.0098 8.5980 0.0000 0.0000
5 6 0.0000 0.0000 0.0000 0.2500 -0.5000 1.0000 45.0000 0.6000
0.4000 -0.2500 15.0000 1.0000 -0.1000 10.0000 1.0000 0.0000
6 6 250.0765 0.0000 0.0000 0.2298 -0.3500 1.0000 25.0000 0.8427
0.1167 -0.2500 15.0000 1.0000 -0.1506 7.3516 1.0000 0.0000
6 7 -0.0100 0.0000 0.0000 0.9248 -0.3500 1.0000 35.0000 0.1231
0.3064 -0.2500 25.0000 1.0000 -0.1903 8.4146 1.0000 0.0000
1 7 164.4424 0.0000 0.0000 -0.0754 -0.2000 1.0000 16.0000 0.4351
0.9325 -0.2000 15.0000 1.0000 -0.1809 7.3578 1.0000 0.0000
2 7 158.0215 0.0000 0.0000 -0.2597 0.0000 1.0000 6.0000 0.2532
36.8276 1.0000 0.0000 1.0000 -0.0837 10.5233 0.0000 0.0000
3 7 184.0448 0.0000 0.0000 -0.6623 -0.2000 1.0000 16.0000 0.0151
0.6439 -0.2000 15.0000 1.0000 -0.1422 5.0000 1.0000 0.0000
4 7 183.3242 0.0000 0.0000 0.5441 -0.2000 1.0000 16.0000 0.6888
-0.0634 -0.2000 15.0000 1.0000 -0.1558 5.0000 1.0000 0.0000
5 7 0.0000 0.0000 0.0000 0.2500 -0.5000 1.0000 45.0000 0.6000
0.4000 -0.2500 15.0000 1.0000 -0.1000 10.0000 1.0000 0.0000
7 7 122.1369 0.0000 0.0000 -0.3578 -0.2000 0.0000 16.0000 0.2877
0.9897 -0.2000 15.0000 1.0000 -0.0853 5.4801 0.0000 0.0000
1 8 50.6675 0.0000 0.0000 0.0004 -0.2000 0.0000 16.0000 0.3115
1.0000 -0.2000 15.0000 1.0000 -0.1062 5.1596 0.0000 0.0000
2 8 50.6675 0.0000 0.0000 0.0004 -0.2000 0.0000 16.0000 0.3115
1.0000 -0.2000 15.0000 1.0000 -0.1062 5.1596 0.0000 0.0000
3 8 50.6675 0.0000 0.0000 0.0004 -0.2000 0.0000 16.0000 0.3115
1.0000 -0.2000 15.0000 1.0000 -0.1062 5.1596 0.0000 0.0000
4 8 50.6675 0.0000 0.0000 0.0004 -0.2000 0.0000 16.0000 0.3115
1.0000 -0.2000 15.0000 1.0000 -0.1062 5.1596 0.0000 0.0000
7 8 140.6675 0.0000 0.0000 0.0004 -0.2000 0.0000 16.0000 0.3115
1.0000 -0.2000 15.0000 1.0000 -0.1062 5.1596 0.0000 0.0000
8 8 125.6675 0.0000 0.0000 0.0004 -0.2000 0.0000 16.0000 0.3115
1.0000 -0.2000 15.0000 1.0000 -0.1062 7.0000 0.0000 0.0000
1 9 83.5810 9.0383 0.0000 0.2531 -0.2000 1.0000 16.0000 0.0529
1.4085 -0.1113 13.3900 1.0000 -0.1436 4.5683 1.0000 0.0000
2 9 114.7566 0.0000 0.0000 -0.8939 0.0000 1.0000 6.0000 0.1256
0.1054 1.0000 0.0000 1.0000 -0.1196 5.0815 0.0000 0.0000
3 9 118.6999 0.0000 0.0000 -0.1042 -0.2000 1.0000 16.0000 0.1724
0.8280 -0.2500 15.0000 1.0000 -0.1013 5.6326 1.0000 0.0000
9 9 91.2220 0.0000 0.0000 -0.2538 -0.2000 0.0000 16.0000 0.2688
1.4651 -0.2000 15.0000 1.0000 -0.1435 4.3908 0.0000 0.0000
7 9 68.1705 0.0000 0.0000 0.9869 -0.2000 0.0000 16.0000 0.0100
0.2118 -0.2000 15.0000 1.0000 -0.2148 4.0000 0.0000 0.0000
21 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2
1 2 0.1188 1.4017 9.8545 1.1203 -1.0000 -1.0000
2 3 0.0299 1.3153 10.9102 0.9093 -1.0000 -1.0000
2 4 0.1059 1.8290 9.7818 0.9598 -1.0000 -1.0000
1 3 0.1156 1.8520 9.8317 1.2854 1.1352 1.0706
1 4 0.1447 1.8766 9.7990 1.3436 1.1885 1.1363
3 4 0.1048 2.0003 10.1220 1.3173 1.1096 1.0206
1 5 0.1408 1.8161 9.9393 1.7986 1.3021 1.4031
2 5 0.0895 1.6239 10.0104 1.4640 -1.0000 -1.0000
3 5 0.2250 1.7911 10.2423 1.4546 1.4011 -1.0000
4 5 0.1505 1.9000 10.5104 1.8000 1.4000 -1.0000
1 6 0.1071 1.6243 11.0402 1.3176 -1.0000 -1.0000
2 6 0.0431 1.7204 10.3632 0.5386 -1.0000 -1.0000
1 7 0.1204 1.6025 13.6892 1.8982 -1.0000 -1.0000
2 7 0.0920 1.6015 11.1362 1.7404 -1.0000 -1.0000
3 7 0.1042 2.0014 10.3651 1.5000 -1.0000 -1.0000
4 7 0.1000 2.0294 12.2593 1.5743 -1.0000 -1.0000
7 8 0.1847 2.1006 11.0261 1.7524 -1.0000 -1.0000
1 9 0.0800 1.7085 10.0895 1.5504 1.4005 -1.0000
2 9 0.0366 1.7306 11.1019 1.2270 -1.0000 -1.0000
3 9 0.0504 1.7959 11.7893 1.4423 -1.0000 -1.0000
7 9 0.1919 2.1352 12.2879 1.8319 -1.0000 -1.0000
107 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2
1 1 1 72.7917 38.5829 0.7209 0.0000 0.1409 17.4509 1.0670
1 1 2 72.1533 14.2108 6.2512 0.0000 0.0100 0.0000 1.1022
2 1 2 73.2608 24.9703 3.7807 0.0000 0.1335 0.0000 3.0461
1 2 2 0.0000 0.0000 6.0000 0.0000 0.0000 0.0000 1.0400
1 2 1 0.0000 7.5000 5.0000 0.0000 0.0000 0.0000 1.0400
2 2 2 0.0000 27.9213 5.8635 0.0000 0.0000 0.0000 1.0400
1 1 3 49.6811 7.1713 4.3889 0.0000 0.7171 10.2661 1.0463
3 1 3 77.7473 40.1718 2.9802 -25.3063 1.6170 -46.1315 2.2503
1 1 4 66.1305 12.4661 7.0000 0.0000 3.0000 50.0000 1.1880
3 1 4 73.9544 12.4661 7.0000 0.0000 3.0000 0.0000 1.1880
4 1 4 64.1581 12.4661 7.0000 0.0000 3.0000 0.0000 1.1880
2 1 3 65.0000 13.8815 5.0583 0.0000 0.4985 0.0000 1.4900
2 1 4 74.2929 31.0883 2.6184 0.0000 0.0755 0.0000 1.0500
1 2 4 0.0000 0.0019 6.3000 0.0000 0.0000 0.0000 1.0400
1 3 1 73.5312 44.7275 0.7354 0.0000 3.0000 0.0000 1.0684
1 3 3 79.4761 36.3701 1.8943 0.0000 0.7351 67.6777 3.0000
1 3 4 82.4890 31.4554 0.9953 0.0000 1.6310 0.0000 1.0783
3 3 3 80.7324 30.4554 0.9953 0.0000 1.6310 50.0000 1.0783
3 3 4 84.3637 31.4554 0.9953 0.0000 1.6310 0.0000 1.0783
4 3 4 89.7071 31.4554 0.9953 0.0000 1.6310 0.0000 1.1519
1 3 2 70.1880 20.9562 0.3864 0.0000 0.0050 0.0000 1.6924
2 3 3 75.6935 25.0000 2.0000 0.0000 1.0000 0.0000 1.1680
2 3 4 75.6201 18.7919 0.9833 0.0000 0.1218 0.0000 1.0500
2 3 2 77.3619 4.8342 7.1628 0.0000 2.9933 0.0000 1.5948
1 4 1 66.0330 22.0295 1.4442 0.0000 1.6777 0.0000 1.0500
1 4 3 103.3204 33.0381 0.5787 0.0000 1.6777 0.0000 1.0500
1 4 4 104.1335 8.6043 1.6495 0.0000 1.6777 0.0000 1.0500
3 4 3 74.1978 42.1786 1.7845 -18.0069 1.6777 0.0000 1.0500
3 4 4 74.8600 43.7354 1.1572 -0.9193 1.6777 0.0000 1.0500
4 4 4 75.0538 14.8267 5.2794 0.0000 1.6777 0.0000 1.0500
1 4 2 69.1106 25.5067 1.1003 0.0000 0.0222 0.0000 1.0369
2 4 3 81.3686 40.0712 2.2396 0.0000 0.0222 0.0000 1.0369
2 4 4 83.0104 43.4766 1.5328 0.0000 0.0222 0.0000 1.0500
2 4 2 70.8687 12.0168 5.0132 0.0000 0.0222 0.0000 1.1243
1 2 3 0.0000 25.0000 3.0000 0.0000 1.0000 0.0000 1.0400
1 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
1 2 5 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
3 2 3 0.0000 4.4124 2.5758 0.0000 0.0000 0.0000 2.9884
3 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
4 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
2 2 3 0.0000 15.0000 2.2970 0.0000 0.0000 0.0000 1.3268
2 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
1 1 5 74.4180 33.4273 1.7018 0.1463 0.5000 0.0000 1.6178
1 5 1 79.7037 28.2036 1.7073 0.1463 0.5000 0.0000 1.6453
2 1 5 63.3289 29.4225 2.1326 0.0000 0.5000 0.0000 3.0000
1 5 2 85.9449 38.3109 1.2492 0.0000 0.5000 0.0000 1.1000
1 5 5 85.6645 40.0000 2.9274 0.1463 0.5000 0.0000 1.3830
2 5 2 83.8555 5.1317 0.4377 0.0000 0.5000 0.0000 3.0000
2 5 5 97.0064 32.1121 2.0242 0.0000 0.5000 0.0000 2.8568
3 5 3 81.0957 22.5308 7.4511 -2.3089 2.8609 0.0000 2.0914
1 5 3 70.0000 35.0000 3.4223 0.0000 1.3550 0.0000 1.2002
1 3 5 58.9977 36.2016 1.7948 0.0000 0.4304 0.0000 3.0000
3 3 5 83.9753 31.0715 3.5590 0.0000 0.8161 0.0000 1.1776
2 3 5 90.0000 17.5000 3.5000 0.0000 1.9770 0.0000 3.0000
1 1 6 74.0446 35.8484 6.6125 0.0000 0.9453 0.0000 3.0000
6 1 6 77.8443 49.0744 5.9913 0.0000 0.7835 0.0000 2.3020
1 6 1 0.0000 19.9962 3.2299 0.0000 2.1012 0.0000 1.1537
1 6 6 0.0000 25.0000 1.0000 0.0000 1.0000 0.0000 1.0400
6 1 2 69.6421 10.0000 2.0000 0.0000 1.0000 0.0000 1.0400
3 1 6 70.0000 35.0000 2.0000 0.0000 1.0000 0.0000 1.2500
5 1 6 70.0000 35.0000 3.4223 0.0000 1.3550 0.0000 1.2002
1 1 7 47.5496 27.7661 4.1587 0.0000 0.1071 0.0000 2.7036
7 1 7 32.1368 20.4375 5.6452 0.0000 0.1000 0.0000 1.0500
1 7 7 45.9456 1.0000 0.2000 0.0000 0.9740 0.0000 2.9993
1 7 1 37.5291 7.4679 1.6697 0.0000 1.0031 0.0000 2.2937
2 1 7 31.8742 14.6779 8.0000 0.0000 0.1000 0.0000 1.5559
1 7 2 80.6353 1.0000 0.2000 0.5000 1.2901 0.0000 1.1404
1 2 7 0.0000 1.0000 0.3609 0.0000 0.2947 0.0000 2.6479
2 7 2 115.2319 50.0000 1.6748 0.0000 0.6983 0.0000 1.1000
2 2 7 0.0000 34.3910 1.7927 0.0000 -0.3560 0.0000 1.7376
3 2 7 0.0000 48.3620 2.0000 0.0000 1.0000 0.0000 1.2500
7 2 7 0.0000 15.2364 3.1423 0.0000 0.8301 0.0000 2.2363
2 7 7 88.3592 6.6793 5.5369 0.0000 1.2680 0.0000 1.2982
7 3 7 96.8452 15.9175 8.8644 0.0000 0.4997 0.0000 1.5295
3 7 7 94.9741 41.1348 2.2450 0.0000 0.1218 0.0000 1.9235
3 3 7 88.7743 46.3505 1.2281 0.0000 0.6601 0.0000 1.7101
3 7 3 54.6586 42.2173 0.5000 0.0000 0.3706 0.0000 1.3157
1 7 3 89.0446 31.3538 3.2706 0.0000 2.2596 0.0000 1.1575
1 3 7 88.1962 49.8841 9.8946 0.0000 3.6749 0.0000 1.1000
3 1 7 105.7527 28.9984 9.4291 0.0000 -0.4379 0.0000 1.1000
2 3 7 83.3202 43.6629 6.3865 0.0000 2.9392 0.0000 1.1266
2 7 3 32.0466 49.7995 4.1312 0.5000 1.4682 0.0000 1.1000
5 1 7 70.0000 35.0000 3.4223 0.0000 1.3550 0.0000 1.2002
2 7 7 180.0000 -25.0000 20.0057 0.0000 1.4000 0.0000 1.1000
7 2 8 0.0000 35.0000 3.0000 0.0000 0.0000 0.0000 1.0400
5 3 7 70.0000 10.0000 1.0000 0.0000 0.1000 0.0000 2.8838
1 9 1 62.5000 16.6806 0.7981 0.0000 0.9630 0.0000 1.0711
1 1 9 87.6241 12.6504 1.8145 0.0000 0.6154 0.0000 1.5298
9 1 9 100.0000 40.4895 1.6455 0.0000 0.0100 0.0000 1.7667
1 9 9 5.0994 3.1824 0.7016 0.0000 0.7465 0.0000 2.2665
3 9 3 49.6374 27.4219 1.6709 0.0000 0.0369 0.0000 2.5673
3 3 9 90.0000 31.1442 5.0000 0.0000 0.5686 0.0000 2.0931
9 3 9 42.4507 5.2354 0.5469 0.0000 1.5478 0.0000 1.0400
3 9 9 39.2561 2.4303 3.7193 0.0000 0.8924 0.0000 1.9950
2 9 2 106.3969 30.0000 0.9614 0.0000 1.9664 0.0000 2.2693
2 2 9 0.0000 26.3327 4.6867 0.0000 0.8177 0.0000 1.0404
9 2 9 0.0000 60.0000 1.8471 0.0000 0.6331 0.0000 1.8931
2 9 9 30.3748 1.0000 4.8528 0.0000 0.1019 0.0000 3.1660
2 9 9 180.0000 -27.2489 8.3752 0.0000 0.8112 0.0000 1.0004
1 9 2 97.5742 10.9373 2.5200 0.0000 1.8558 0.0000 1.0000
1 2 9 0.0000 0.2811 1.1741 0.0000 0.9136 0.0000 3.8138
2 1 9 84.0006 45.0000 0.6271 0.0000 3.0000 0.0000 1.0000
2 3 9 29.3808 16.2484 2.5832 0.5000 0.0100 0.0000 1.9017
1 9 3 70.0000 25.0000 1.0000 0.0000 1.0000 0.0000 1.2500
1 3 9 70.0000 25.0000 1.0000 0.0000 1.0000 0.0000 1.2500
3 1 9 70.0000 25.0000 1.0000 0.0000 1.0000 0.0000 1.2500
3 2 9 0.0000 7.1233 1.9895 0.5000 0.3233 0.0000 1.1000
55 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n
1 1 1 1 -0.5000 53.0886 -0.1335 -6.2875 -1.9524 0.0000 0.0000
1 1 1 2 -0.4614 29.0459 0.2551 -4.8555 -2.7007 0.0000 0.0000
2 1 1 2 -0.2833 31.2867 0.2965 -4.8828 -2.4652 0.0000 0.0000
1 1 1 3 -0.3495 22.2142 -0.2959 -2.5000 -1.9066 0.0000 0.0000
2 1 1 3 0.0646 24.3195 0.6259 -3.9603 -1.0000 0.0000 0.0000
3 1 1 3 -0.5456 5.5756 0.8433 -5.1924 -1.0180 0.0000 0.0000
1 1 3 1 1.7555 27.9267 0.0072 -2.6533 -1.0000 0.0000 0.0000
1 1 3 2 -1.4358 36.7830 -1.0000 -8.1821 -1.0000 0.0000 0.0000
2 1 3 1 -1.3959 34.5053 0.7200 -2.5714 -2.1641 0.0000 0.0000
2 1 3 2 -2.5000 70.0597 1.0000 -3.5539 -2.9929 0.0000 0.0000
1 1 3 3 0.6852 11.2819 -0.4784 -2.5000 -2.1085 0.0000 0.0000
2 1 3 3 0.1933 80.0000 1.0000 -4.0590 -3.0000 0.0000 0.0000
3 1 3 1 -1.9889 76.4820 -0.1796 -3.8301 -3.0000 0.0000 0.0000
3 1 3 2 0.2160 72.7707 -0.7087 -4.2100 -3.0000 0.0000 0.0000
3 1 3 3 -2.5000 71.0772 0.2542 -3.1631 -3.0000 0.0000 0.0000
1 3 3 1 2.5000 -0.6002 1.0000 -3.4297 -2.8858 0.0000 0.0000
1 3 3 2 -2.5000 -3.3822 0.7004 -5.4467 -2.9586 0.0000 0.0000
2 3 3 2 2.5000 -4.0000 0.9000 -2.5000 -1.0000 0.0000 0.0000
1 3 3 3 1.2329 -4.0000 1.0000 -2.5000 -1.7479 0.0000 0.0000
2 3 3 3 0.8302 -4.0000 -0.7763 -2.5000 -1.0000 0.0000 0.0000
3 3 3 3 -2.5000 -4.0000 1.0000 -2.5000 -1.0000 0.0000 0.0000
0 1 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0 2 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0 2 3 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000
0 1 1 0 0.0000 50.0000 0.3000 -4.0000 -2.0000 0.0000 0.0000
0 3 3 0 0.5511 25.4150 1.1330 -5.1903 -1.0000 0.0000 0.0000
0 1 4 0 -2.4242 128.1636 0.3739 -6.6098 -2.0000 0.0000 0.0000
0 2 4 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000
0 3 4 0 1.4816 55.6641 0.0004 -7.0465 -2.7203 0.0000 0.0000
0 4 4 0 -0.3244 27.7086 0.0039 -2.8272 -2.0000 0.0000 0.0000
4 1 4 4 -5.5181 8.9706 0.0004 -6.1782 -2.0000 0.0000 0.0000
0 1 5 0 3.3423 30.3435 0.0365 -2.7171 0.0000 0.0000 0.0000
0 5 5 0 -0.0555 -5.0000 0.1515 -2.2056 0.0000 0.0000 0.0000
0 2 5 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1 1 1 6 0.5000 0.1000 0.4683 -11.5274 -1.7255 0.0000 0.0000
2 1 1 6 0.0000 49.3871 0.2000 -10.5765 -1.7255 0.0000 0.0000
6 1 1 6 -0.5000 95.4727 -0.2080 -4.8579 -1.7255 0.0000 0.0000
0 1 6 0 4.0000 45.8264 0.9000 -4.0000 0.0000 0.0000 0.0000
0 6 6 0 4.0000 45.8264 0.9000 -4.0000 0.0000 0.0000 0.0000
2 3 7 7 0.0000 0.0100 0.0100 -5.2275 0.0000 0.0000 0.0000
2 3 3 7 2.5000 8.9261 2.0000 -2.5710 -1.0000 0.0000 0.0000
7 3 3 7 1.8548 50.0000 0.0100 -4.2239 -1.0000 0.0000 0.0000
2 3 1 7 0.0654 10.5105 0.0100 -4.7886 -1.0000 0.0000 0.0000
1 1 1 7 0.5732 40.5542 0.7425 -3.6935 0.0000 0.0000 0.0000
7 1 1 7 -1.0102 40.4890 0.0100 -3.4787 0.0000 0.0000 0.0000
2 1 1 7 2.5000 50.0000 2.0000 -7.0766 0.0000 0.0000 0.0000
2 3 5 3 2.5000 2.5000 0.2237 -10.0000 -1.0000 0.0000 0.0000
0 3 5 0 -2.5000 50.0000 -0.5000 -10.0000 -1.0000 0.0000 0.0000
1 1 1 9 0.0000 5.0000 0.4000 -6.0000 0.0000 0.0000 0.0000
9 1 1 9 0.0000 44.3024 0.4000 -4.0000 0.0000 0.0000 0.0000
2 1 1 9 0.0000 21.7038 0.0100 -4.0000 0.0000 0.0000 0.0000
2 1 9 1 0.0000 5.2500 0.0100 -6.0000 0.0000 0.0000 0.0000
1 1 9 1 0.0000 5.1676 0.0100 -5.9539 0.0000 0.0000 0.0000
1 1 9 2 0.0000 5.1676 0.0100 -5.9539 0.0000 0.0000 0.0000
9 3 3 9 0.0509 30.0000 0.5000 -4.0000 0.0000 0.0000 0.0000
9 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1
3 2 3 2.1845 -2.3549 3.0582 19.1627
3 2 4 1.6658 -3.8907 3.0582 19.1627
4 2 3 1.8738 -3.5421 3.0582 19.1627
4 2 4 1.8075 -4.1846 3.0582 19.1627
3 2 5 1.5000 -2.0000 3.0582 19.1627
4 2 5 1.5000 -2.0000 3.0582 19.1627
5 2 3 1.5000 -2.0000 3.0582 19.1627
5 2 4 1.5000 -2.0000 3.0582 19.1627
5 2 5 1.5000 -2.0000 3.0582 19.1627

34
examples/reax/FC/in.FC Normal file
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# REAX potential for Nitroamines system
# .....
dimension 3
boundary p p p
units real
atom_style charge
read_data data.FC
pair_style reax/c NULL
pair_coeff * * ffield.reax.FC C F
neighbor 2. bin
neigh_modify every 10 delay 0 check no
fix 2 all qeq/reax 1 0.0 10.0 1e-6 reax/c
fix 1 all npt temp 100.0 100.0 10.0 iso 1.0 1. 2000.0
timestep 0.2
thermo_style custom step temp epair etotal press
thermo 5000
dump 4 all xyz 5000 dumpnpt.xyz
run 50000
unfix 1
fix 1 all nvt temp 100.0 100.0 100.0
thermo_style custom step temp epair etotal press
thermo 5000
timestep 0.2
#dump 5 all xyz 5000 dumpnvt.xyz
#dump 6 all custom 5000 dumpidtype.dat id type x y z
run 1000000

29
examples/reax/FeOH3/README Normal file
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Disclaimer: Using these force fields for systems they
have not been explicitly trained against may produce
unrealistic results. Please see the README file in
each subdirectory for more detailed information.
Fe/O/H
The follow information is reproduced from:
"Aryanpour, M.; van Duin, A. C. T.; Kubicki,
J. D. J. Phys. Chem. A 2010, 114, 6298-6307"
- The initial force field parameters for the
Fe-Fe parameters were taken from an
earlier force field development
project on bulk-iron metal, based on
DFT-calculations on antiferromagnetic
BCC and FCC. The DFT data can
be found in Ref 31 of the above-mentioned manuscript.
The O/H parameters were taken from the ReaxFF bulk
water description. The Fe/Fe and O/H parameters were
kept fixed to these initial values,
whereas the Fe/O parameters were reoptimized
against the quantum mechanical results
presented in the above-mentioned manuscript.
- Detailed information on the force field parameters
is given in the supporting information of the above mentioned
manuscript.

122
examples/reax/FeOH3/data.FeOH3 Normal file
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# FeOH3 example
105 atoms
3 atom types
0 25.000 xlo xhi
0 25.000 ylo yhi
0 25.000 zlo zhi
Masses
1 1.0080
2 15.9994
3 55.8450
Atoms
1 3 0.0 14.63130 11.53919 10.02566
2 2 0.0 14.66818 11.64433 8.31385
3 2 0.0 13.19732 11.59171 10.97982
4 2 0.0 16.09606 11.79339 10.90520
5 1 0.0 15.37579 11.57108 7.64798
6 1 0.0 13.03522 11.61430 11.93898
7 1 0.0 16.34568 11.57890 11.82994
8 3 0.0 4.23334 23.22931 22.91765
9 2 0.0 3.17949 22.76642 21.63236
10 2 0.0 3.72561 23.54563 24.52094
11 2 0.0 5.92362 23.49124 22.55535
12 1 0.0 3.33529 22.57874 20.68991
13 1 0.0 4.19726 23.80080 0.33508
14 1 0.0 6.68129 23.69266 23.13075
15 3 0.0 3.09410 12.02471 16.65602
16 2 0.0 4.53790 11.22867 16.12595
17 2 0.0 1.98216 12.79921 15.59862
18 2 0.0 2.94350 12.44420 18.32254
19 1 0.0 5.24401 10.77330 16.61803
20 1 0.0 1.10176 13.19382 15.77157
21 1 0.0 2.24435 12.85961 18.85529
22 3 0.0 11.46014 6.57998 19.54155
23 2 0.0 11.41247 7.36935 21.07367
24 2 0.0 12.10967 5.02110 19.27082
25 2 0.0 10.74290 7.40346 18.15014
26 1 0.0 11.04310 8.22526 21.35875
27 1 0.0 12.23932 4.47293 18.47557
28 1 0.0 10.67373 7.10685 17.22712
29 3 0.0 11.08460 12.33864 19.28104
30 2 0.0 11.34836 13.23119 20.73896
31 2 0.0 9.92831 11.10473 19.09894
32 2 0.0 12.09164 12.69825 17.89278
33 1 0.0 11.96775 13.94859 20.96031
34 1 0.0 9.68067 10.50031 18.37427
35 1 0.0 12.10206 12.31962 16.99755
36 3 0.0 16.30156 8.77946 9.35117
37 2 0.0 14.89172 7.88636 9.75359
38 2 0.0 16.88966 9.02164 7.73765
39 2 0.0 17.49737 9.08373 10.64053
40 1 0.0 14.48147 7.61584 10.59321
41 1 0.0 17.67137 9.46163 7.36999
42 1 0.0 18.17147 9.79838 10.64156
43 3 0.0 5.13212 13.69884 22.13154
44 2 0.0 5.48279 12.35370 23.11195
45 2 0.0 5.09394 13.69454 20.44390
46 2 0.0 4.66841 15.19478 22.89478
47 1 0.0 5.62303 12.19015 24.06195
48 1 0.0 4.81388 14.30156 19.73513
49 1 0.0 4.45081 16.06980 22.52921
50 3 0.0 20.66764 3.98511 5.60363
51 2 0.0 19.99184 2.40263 5.50286
52 2 0.0 20.51708 5.02486 6.95773
53 2 0.0 21.60880 4.57878 4.24996
54 1 0.0 20.00878 1.72191 4.80697
55 1 0.0 20.82035 5.93286 7.13931
56 1 0.0 22.07480 5.42038 4.11310
57 3 0.0 8.85743 19.34284 21.52754
58 2 0.0 7.27070 20.01992 21.47027
59 2 0.0 9.69182 18.97544 22.97169
60 2 0.0 9.65070 18.93927 20.02944
61 1 0.0 6.71593 20.32474 20.72955
62 1 0.0 10.56063 18.57499 23.16295
63 1 0.0 10.51934 18.54777 19.83721
64 3 0.0 23.51972 10.47305 17.25322
65 2 0.0 23.97098 11.96260 18.04948
66 2 0.0 24.54307 9.59907 16.22117
67 2 0.0 21.90294 9.84477 17.50180
68 1 0.0 23.46396 12.52267 18.66351
69 1 0.0 24.45997 8.77863 15.69939
70 1 0.0 21.46999 9.04903 17.14619
71 3 0.0 5.60291 10.17273 2.44803
72 2 0.0 7.16694 9.77649 3.07411
73 2 0.0 4.24384 10.54236 3.41008
74 2 0.0 5.39786 10.28750 0.72616
75 1 0.0 8.00942 9.55137 2.64434
76 1 0.0 3.31957 10.78047 3.20702
77 1 0.0 4.62129 10.42132 0.15716
78 3 0.0 16.37311 9.22286 18.09708
79 2 0.0 15.78190 8.64503 16.57376
80 2 0.0 16.64835 8.23357 19.45928
81 2 0.0 16.63400 10.94106 18.29447
82 1 0.0 15.62322 9.10143 15.72854
83 1 0.0 16.95513 8.40601 20.36893
84 1 0.0 16.95257 11.45993 19.05240
85 3 0.0 5.28764 18.69912 13.31319
86 2 0.0 5.98620 20.03778 12.47788
87 2 0.0 5.53460 18.35154 14.97223
88 2 0.0 4.20516 17.64051 12.43642
89 1 0.0 5.91944 20.34771 11.55794
90 1 0.0 5.23156 17.63037 15.55409
91 1 0.0 3.72069 16.84340 12.70885
92 3 0.0 14.77099 20.78362 11.41422
93 2 0.0 14.16229 20.18810 9.91169
94 2 0.0 15.97692 21.98487 11.56211
95 2 0.0 14.12859 20.12000 12.89882
96 1 0.0 13.48968 19.51852 9.69561
97 1 0.0 16.41268 22.41296 12.32187
98 1 0.0 14.32168 20.31720 13.83061
99 3 0.0 1.41350 6.47339 10.98887
100 2 0.0 3.11373 6.73061 10.88875
101 2 0.0 0.51986 6.36995 12.45155
102 2 0.0 0.51098 6.26826 9.49521
103 1 0.0 3.72376 6.83273 10.13691
104 1 0.0 24.57790 6.21134 12.64347
105 1 0.0 24.56896 6.08899 9.34052

160
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Reactive MD-force field: Fe/O/water: Aryanpour, M.; van Duin, A. C. T.; Kubicki, J. D. J. Phys. Chem. A 2010, 114, 6298-6307
39 ! Number of general parameters
50.0000 !Overcoordination parameter
9.5469 !Overcoordination parameter
1.6725 !Valency angle conjugation parameter
1.7224 !Triple bond stabilisation parameter
6.8702 !Triple bond stabilisation parameter
60.4850 !C2-correction
1.0588 !Undercoordination parameter
4.6000 !Triple bond stabilisation parameter
12.1176 !Undercoordination parameter
13.3056 !Undercoordination parameter
-55.1978 !Triple bond stabilization energy
0.0000 !Lower Taper-radius
10.0000 !Upper Taper-radius
2.8793 !Not used
33.8667 !Valency undercoordination
6.0891 !Valency angle/lone pair parameter
1.0563 !Valency angle
2.0384 !Valency angle parameter
6.1431 !Not used
6.9290 !Double bond/angle parameter
0.3989 !Double bond/angle parameter: overcoord
3.9954 !Double bond/angle parameter: overcoord
-2.4837 !Not used
5.7796 !Torsion/BO parameter
10.0000 !Torsion overcoordination
1.9487 !Torsion overcoordination
-1.2327 !Conjugation 0 (not used)
2.1645 !Conjugation
1.5591 !vdWaals shielding
0.1000 !Cutoff for bond order (*100)
1.7602 !Valency angle conjugation parameter
0.6991 !Overcoordination parameter
50.0000 !Overcoordination parameter
1.8512 !Valency/lone pair parameter
0.5000 !Not used
20.0000 !Not used
5.0000 !Molecular energy (not used)
0.0000 !Molecular energy (not used)
0.7903 !Valency angle conjugation parameter
4 ! Nr of atoms; cov.r; valency;a.m;Rvdw;Evdw;gammaEEM;cov.r2;#
alfa;gammavdW;valency;Eunder;Eover;chiEEM;etaEEM;n.u.
cov r3;Elp;Heat inc.;n.u.;n.u.;n.u.;n.u.
ov/un;val1;n.u.;val3,vval4
C 1.3817 4.0000 12.0000 1.8903 0.1838 0.9000 1.1341 4.0000
9.7559 2.1346 4.0000 34.9350 79.5548 5.9666 7.0000 0.0000
1.2114 0.0000 202.6057 8.9539 34.9289 13.5366 0.8563 0.0000
-2.8983 2.5000 1.0564 4.0000 2.9663 0.0000 0.0000 0.0000
H 0.8930 1.0000 1.0080 1.3550 0.0930 0.8203 -0.1000 1.0000
8.2230 33.2894 1.0000 0.0000 121.1250 3.7248 9.6093 1.0000
-0.1000 0.0000 61.6606 3.0408 2.4197 0.0003 1.0698 0.0000
-19.4571 4.2733 1.0338 1.0000 2.8793 0.0000 0.0000 0.0000
O 1.2450 2.0000 15.9990 2.3890 0.1000 1.0898 1.0548 6.0000
9.7300 13.8449 4.0000 37.5000 116.0768 8.5000 8.3122 2.0000
0.9049 0.4056 59.0626 3.5027 0.7640 0.0021 0.9745 0.0000
-3.5500 2.9000 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000
Fe 1.9506 3.0000 55.8450 2.0308 0.1274 0.7264 -1.0000 3.0000
11.0534 2.2637 3.0000 0.0000 18.3725 1.2457 7.3021 0.0000
-1.2000 0.0000 66.4838 30.0000 1.0000 0.0000 0.8563 0.0000
-16.2040 2.7917 1.0338 6.0000 2.5791 0.0000 0.0000 0.0000
10 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6
pbe2;pbo3;pbo4;Etrip;pbo1;pbo2;ovcorr
1 1 158.2004 99.1897 78.0000 -0.7738 -0.4550 1.0000 37.6117 0.4147
0.4590 -0.1000 9.1628 1.0000 -0.0777 6.7268 1.0000 0.0000
1 2 169.4760 0.0000 0.0000 -0.6083 0.0000 1.0000 6.0000 0.7652
5.2290 1.0000 0.0000 1.0000 -0.0500 6.9136 0.0000 0.0000
2 2 153.3934 0.0000 0.0000 -0.4600 0.0000 1.0000 6.0000 0.7300
6.2500 1.0000 0.0000 1.0000 -0.0790 6.0552 0.0000 0.0000
1 3 164.4303 82.6772 60.8077 -0.3739 -0.2351 1.0000 10.5036 1.0000
0.4475 -0.2288 7.0250 1.0000 -0.1363 4.8734 0.0000 0.0000
3 3 142.2858 145.0000 50.8293 0.2506 -0.1000 1.0000 29.7503 0.6051
0.3451 -0.1055 9.0000 1.0000 -0.1225 5.5000 1.0000 0.0000
2 3 160.0000 0.0000 0.0000 -0.5725 0.0000 1.0000 6.0000 0.5626
1.1150 1.0000 0.0000 0.0000 -0.0920 4.2790 0.0000 0.0000
1 4 133.0514 0.0000 0.0000 1.0000 -0.3000 1.0000 36.0000 0.0673
0.2350 -0.3500 15.0000 1.0000 -0.1143 4.5217 1.0000 0.0000
2 4 105.0054 0.0000 0.0000 -0.0717 0.0000 0.0000 6.0000 0.0505
0.1000 1.0000 0.0000 1.0000 -0.1216 4.5062 0.0000 0.0000
3 4 65.7713 0.0000 0.0000 0.1366 -0.3000 1.0000 36.0000 0.0494
0.9495 -0.3500 15.0000 1.0000 -0.0555 7.9897 1.0000 0.0000
4 4 38.7471 0.0000 0.0000 0.3595 -0.2000 0.0000 16.0000 0.2749
1.0000 -0.2000 15.0000 1.0000 -0.0771 6.4477 0.0000 0.0000
6 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2
1 2 0.1239 1.4004 9.8467 1.1210 -1.0000 -1.0000
2 3 0.0283 1.2885 10.9190 0.9215 -1.0000 -1.0000
1 3 0.1345 1.8422 9.7725 1.2835 1.1576 1.0637
1 4 0.1358 1.8293 10.0425 1.6096 -1.0000 -1.0000
2 4 0.0640 1.6974 11.5167 1.3517 -1.0000 -1.0000
3 4 0.0846 1.4284 10.0808 1.8339 -1.0000 -1.0000
37 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2
1 1 1 59.0573 30.7029 0.7606 0.0000 0.7180 6.2933 1.1244
1 1 2 65.7758 14.5234 6.2481 0.0000 0.5665 0.0000 1.6255
2 1 2 70.2607 25.2202 3.7312 0.0000 0.0050 0.0000 2.7500
1 2 2 0.0000 0.0000 6.0000 0.0000 0.0000 0.0000 1.0400
1 2 1 0.0000 3.4110 7.7350 0.0000 0.0000 0.0000 1.0400
2 2 2 0.0000 27.9213 5.8635 0.0000 0.0000 0.0000 1.0400
1 1 3 53.9517 7.8968 2.6122 0.0000 3.0000 58.6562 1.0338
3 1 3 76.9627 44.2852 2.4177 -25.3063 1.6334 -50.0000 2.7392
2 1 3 65.0000 16.3141 5.2730 0.0000 0.4448 0.0000 1.4077
1 3 1 72.6199 42.5510 0.7205 0.0000 2.9294 0.0000 1.3096
1 3 3 81.9029 32.2258 1.7397 0.0000 0.9888 68.1072 1.7777
3 3 3 80.7324 30.4554 0.9953 0.0000 3.0000 50.0000 1.0783
1 3 2 70.1101 13.1217 4.4734 0.0000 0.8433 0.0000 3.0000
2 3 3 75.6935 50.0000 2.0000 0.0000 1.0000 0.0000 1.1680
2 3 2 85.8000 9.8453 2.2720 0.0000 2.8635 0.0000 1.5800
1 2 3 0.0000 25.0000 3.0000 0.0000 1.0000 0.0000 1.0400
3 2 3 0.0000 15.0000 2.8900 0.0000 0.0000 0.0000 2.8774
2 2 3 0.0000 8.5744 3.0000 0.0000 0.0000 0.0000 1.0421
1 4 1 29.1655 3.3035 0.2000 0.0000 1.1221 0.0000 1.0562
1 1 4 59.8697 2.8115 1.9262 0.0000 0.7602 0.0000 1.4056
1 4 4 25.4591 15.9430 0.9664 0.0000 2.2242 0.0000 1.1088
4 1 4 88.6279 26.0015 1.0328 0.0000 0.2361 0.0000 2.0576
2 1 4 47.3695 16.9204 4.1052 0.0000 0.1000 0.0000 1.0050
2 4 2 34.1965 6.6782 6.5943 0.0000 1.3895 0.0000 1.5365
2 2 4 0.1000 30.0000 3.4094 0.0000 2.4379 0.0000 1.5166
4 2 4 0.0000 8.2994 5.7832 0.0000 2.9873 0.0000 1.7716
2 4 4 21.2590 6.5954 0.9951 0.0000 2.8006 0.0000 1.0000
2 4 4 180.0000 -6.9970 24.3956 0.0000 0.7878 0.0000 1.3672
1 3 4 90.0000 12.8684 1.4601 0.0000 0.8757 0.0000 1.0000
3 1 4 18.8567 24.3753 3.9647 0.0000 0.1000 0.0000 1.5314
3 4 3 79.7335 0.0100 0.1392 0.0000 0.4968 0.0000 2.1948
4 3 4 57.6787 4.8566 2.5768 0.0000 0.7552 0.0000 1.0000
2 3 4 59.4556 10.2025 0.7481 0.0000 1.4521 0.0000 1.0000
3 3 4 73.6721 32.6330 1.7223 0.0000 1.0221 0.0000 1.4351
3 4 4 65.7545 5.6268 4.0645 0.0000 1.7794 0.0000 2.6730
3 2 4 0.0000 4.6026 2.5343 0.0000 0.7284 0.0000 1.1051
2 4 3 34.0653 20.1868 4.7461 0.0000 0.1000 0.0000 1.6752
29 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n
1 1 1 1 -0.2500 34.7453 0.0288 -6.3507 -1.6000 0.0000 0.0000
1 1 1 2 -0.2500 29.2131 0.2945 -4.9581 -2.1802 0.0000 0.0000
2 1 1 2 -0.2500 31.2081 0.4539 -4.8923 -2.2677 0.0000 0.0000
1 1 1 3 1.2799 20.7787 -0.5249 -2.5000 -1.0000 0.0000 0.0000
2 1 1 3 1.9159 19.8113 0.7914 -4.6995 -1.0000 0.0000 0.0000
3 1 1 3 -1.4477 16.6853 0.6461 -4.9622 -1.0000 0.0000 0.0000
1 1 3 1 0.4816 19.6316 -0.0057 -2.5000 -1.0000 0.0000 0.0000
1 1 3 2 1.2044 80.0000 -0.3139 -6.1481 -1.0000 0.0000 0.0000
2 1 3 1 -2.5000 31.0191 0.6165 -2.7733 -2.9807 0.0000 0.0000
2 1 3 2 -2.4875 70.8145 0.7582 -4.2274 -3.0000 0.0000 0.0000
1 1 3 3 -0.3566 10.0000 0.0816 -2.6110 -1.9631 0.0000 0.0000
2 1 3 3 -1.4383 80.0000 1.0000 -3.6877 -2.8000 0.0000 0.0000
3 1 3 1 -1.1390 78.0747 -0.0964 -4.5172 -3.0000 0.0000 0.0000
3 1 3 2 -2.5000 70.3345 -1.0000 -5.5315 -3.0000 0.0000 0.0000
3 1 3 3 -2.0234 80.0000 0.1684 -3.1568 -2.6174 0.0000 0.0000
1 3 3 1 1.1637 -17.3637 0.5459 -3.6005 -2.6938 0.0000 0.0000
1 3 3 2 -2.1289 12.8382 1.0000 -5.6657 -2.9759 0.0000 0.0000
2 3 3 2 2.5000 -22.9397 0.6991 -3.3961 -1.0000 0.0000 0.0000
1 3 3 3 2.5000 -25.0000 1.0000 -2.5000 -1.0000 0.0000 0.0000
2 3 3 3 -2.5000 -2.5103 -1.0000 -2.5000 -1.0000 0.0000 0.0000
3 3 3 3 -2.5000 -25.0000 1.0000 -2.5000 -1.0000 0.0000 0.0000
0 1 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0 2 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0 2 3 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000
0 1 1 0 0.0000 50.0000 0.3000 -4.0000 -2.0000 0.0000 0.0000
0 3 3 0 0.5511 25.4150 1.1330 -5.1903 -1.0000 0.0000 0.0000
1 1 3 3 -0.0002 20.1851 0.1601 -9.0000 -2.0000 0.0000 0.0000
1 3 3 1 0.0002 80.0000 -1.5000 -4.4848 -2.0000 0.0000 0.0000
3 1 3 3 -0.1583 20.0000 1.5000 -9.0000 -2.0000 0.0000 0.0000
1 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1
3 2 3 2.1200 -3.5800 1.4500 19.5000

23
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# REAX potential for Fe/O/H system
# .....
units real
atom_style charge
read_data data.FeOH3
pair_style reax/c lmp_control
pair_coeff * * ffield.reax.Fe_O_C_H H O Fe
neighbor 2 bin
neigh_modify every 10 delay 0 check no
fix 1 all nve
fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq
fix 3 all temp/berendsen 500.0 500.0 100.0
timestep 0.25
#dump 1 all atom 30 dump.reax.feoh
run 3000

17
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simulation_name FeOH3_example ! output files will carry this name + their specific ext
tabulate_long_range 10000 ! denotes the granularity of long range tabulation, 0 means no tabulation
energy_update_freq 1
nbrhood_cutoff 4.5 ! near neighbors cutoff for bond calculations in A
hbond_cutoff 6.0 ! cutoff distance for hydrogen bond interactions
bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs
thb_cutoff 0.001 ! cutoff value for three body interactions
write_freq 1 ! write trajectory after so many steps
traj_title Fe_OH3 ! (no white spaces)
atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
atom_forces 1 ! 0: basic atom format, 1: print force on each atom in the trajectory file
atom_velocities 0 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file

3
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1 3.7248 19.2186 0.8203
2 8.5000 16.6244 1.0898
3 1.2457 14.6042 0.7264

40
examples/reax/RDX/README Normal file
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Disclaimer: Using these force fields for systems they
have not been explicitly trained against may produce
unrealistic results. Please see the README file in
each subdirectory for more detailed information.
RDX/High Energy C/H/O/N:
The follow information is reproduced from:
"Strachan, A.; van Duin, A. C. T.; Chakraborty, D.;
Dasgupta, S.; Goddard III, W. A. Phys. Rev. Lett.
2003, 91, 098301"
"Strachan, A.; Kober, E.; van Duin, A. C. T.;
Oxgaard, J.; Goddard III, W. A. J. Chem. Phys.
2005, 122, 054502"
"Zhang, L.; van Duin, A.C.T.; Zybin, S.;
Goddard, W.A. J. Phys. Chem. B 2009, 113, 10770-10778"
"Zhang, L.; Zybin, S.; van Duin, A.C.T.; Dasgupta, S.;
Goddard, W.A.; Kober, E. J. Phys. Chem. A. 2009,
113, 10619-10640"
- The parameters of the nitramine ReaxFF are based
on a large number of ab initio QM calculations.
Over 40 reactions and over 1600 equilibrated molecules
have been used; they are designed to characterize
the atomic interactions under various environments
likely and unlikely high energy each atom can encounter.
The training set contains bond breaking and compression
curves for all possible bonds, angle and torsion bending
data for all possible cases, as well as crystal
data.
- Please see the supplemental material from
Phys. Rev. Lett. 2003, 91, 098301
for a detailed description of the
parameterization of this force field.

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examples/reax/RDX/data.RDX Normal file
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# RDX example
105 atoms
4 atom types
0 25.000 xlo xhi
0 25.000 ylo yhi
0 25.000 zlo zhi
Masses
1 1.0080
2 12.0107
3 15.9994
4 14.0067
Atoms
1 2 0.0 14.70747 14.63296 9.00078
2 4 0.0 14.75209 14.82706 10.48551
3 2 0.0 16.08626 14.66861 11.14801
4 4 0.0 17.12170 13.78716 10.51955
5 2 0.0 17.04682 13.61313 9.03355
6 4 0.0 15.72698 13.75678 8.33970
7 4 0.0 13.70357 13.95851 11.17372
8 4 0.0 17.16997 12.43180 11.21817
9 4 0.0 15.13478 12.38723 8.02188
10 3 0.0 12.62896 13.62099 10.53217
11 3 0.0 13.83977 13.66206 12.42825
12 3 0.0 16.82023 12.33906 12.46289
13 3 0.0 17.66680 11.40779 10.59764
14 3 0.0 15.92308 11.37429 7.84061
15 3 0.0 13.85940 12.27085 7.82144
16 1 0.0 13.68156 14.38512 8.65830
17 1 0.0 14.86042 15.64132 8.56730
18 1 0.0 16.53138 15.68341 11.16029
19 1 0.0 15.97457 14.44920 12.22991
20 1 0.0 17.69011 14.41034 8.61081
21 1 0.0 17.57332 12.69163 8.70975
22 2 0.0 3.36149 0.85818 22.25391
23 4 0.0 4.29015 1.45411 23.26712
24 2 0.0 5.74921 1.45638 22.92772
25 4 0.0 6.29203 0.41356 21.99929
26 2 0.0 5.33619 24.83726 21.00015
27 4 0.0 3.87094 24.81178 21.31073
28 4 0.0 4.05868 0.83226 24.64084
29 4 0.0 6.98470 24.30334 22.78351
30 4 0.0 3.44230 23.42075 21.76753
31 3 0.0 2.89169 0.35364 24.93982
32 3 0.0 4.99347 0.89125 0.53699
33 3 0.0 7.50875 24.56580 23.93971
34 3 0.0 7.14388 23.13739 22.23984
35 3 0.0 4.09644 22.38053 21.35482
36 3 0.0 2.36102 23.28086 22.46865
37 1 0.0 2.40372 0.54739 22.72003
38 1 0.0 3.04434 1.70393 21.61188
39 1 0.0 5.93246 2.42528 22.42195
40 1 0.0 6.37424 1.54698 23.84001
41 1 0.0 5.43492 0.47260 20.09754
42 1 0.0 5.68639 23.85112 20.63130
43 2 0.0 5.15008 14.27075 16.08622
44 4 0.0 4.09420 15.20855 16.58603
45 2 0.0 3.92027 15.30093 18.07104
46 4 0.0 4.29094 14.13174 18.93110
47 2 0.0 5.34851 13.21298 18.40049
48 4 0.0 5.54406 13.09043 16.92035
49 4 0.0 2.75847 14.92758 15.90470
50 4 0.0 3.04761 13.34492 19.33408
51 4 0.0 4.88840 11.81712 16.39491
52 3 0.0 2.74084 14.40258 14.71964
53 3 0.0 1.65772 15.32101 16.46502
54 3 0.0 1.90378 13.94960 19.41349
55 3 0.0 3.16329 12.10774 19.70337
56 3 0.0 4.75708 10.79296 17.17883
57 3 0.0 4.57293 11.72857 15.14074
58 1 0.0 4.95906 13.97394 15.03430
59 1 0.0 6.06811 14.88424 15.99204
60 1 0.0 4.58442 16.12697 18.39458
61 1 0.0 2.91579 15.69160 18.33484
62 1 0.0 6.30641 13.60900 18.79230
63 1 0.0 5.29326 12.21519 18.88294
64 2 0.0 13.05017 9.27453 21.06302
65 4 0.0 13.22363 8.73253 19.67727
66 2 0.0 12.46841 9.42196 18.58256
67 4 0.0 11.19480 10.14168 18.90515
68 2 0.0 11.05337 10.66891 20.30016
69 4 0.0 11.78824 9.99842 21.42019
70 4 0.0 12.95863 7.23041 19.64978
71 4 0.0 9.98593 9.29169 18.52622
72 4 0.0 10.85140 9.08952 22.20989
73 3 0.0 13.15446 6.52488 20.71943
74 3 0.0 12.65239 6.65389 18.52986
75 3 0.0 10.08724 8.42350 17.56895
76 3 0.0 8.83919 9.52316 19.08441
77 3 0.0 9.58446 9.35972 22.25629
78 3 0.0 11.34338 8.12396 22.92120
79 1 0.0 13.30695 8.51270 21.82781
80 1 0.0 13.86236 10.01731 21.19243
81 1 0.0 13.15621 10.19964 18.19477
82 1 0.0 12.34371 8.75964 17.70106
83 1 0.0 11.44941 11.70333 20.26572
84 1 0.0 9.98790 10.83504 20.56091
85 2 0.0 19.51848 5.12365 5.80007
86 4 0.0 19.97495 6.54940 5.74510
87 2 0.0 20.89012 6.92320 4.61959
88 4 0.0 21.76730 5.87657 4.00380
89 2 0.0 21.28205 4.46126 4.07818
90 4 0.0 20.37198 4.05135 5.19524
91 4 0.0 20.56721 6.97708 7.08440
92 4 0.0 23.19172 5.98569 4.53905
93 4 0.0 21.14957 3.30814 6.27705
94 3 0.0 20.17218 6.39776 8.17469
95 3 0.0 21.37277 7.99145 7.13448
96 3 0.0 23.63632 7.13187 4.95003
97 3 0.0 23.98190 4.96020 4.47319
98 3 0.0 22.22095 2.65104 5.95961
99 3 0.0 20.67169 3.24305 7.48024
100 1 0.0 19.18861 4.84621 6.82250
101 1 0.0 18.56668 5.09719 5.23312
102 1 0.0 20.22614 7.26910 3.80257
103 1 0.0 21.46600 7.84127 4.85745
104 1 0.0 20.69928 4.30046 3.14942
105 1 0.0 22.11866 3.74259 3.95659

156
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Reactive MD-force field nitramines (RDX/HMX/TATB/PETN): Strachan, A.; et al. Phys. Rev. Lett. 2003, 91, 098301
39 ! Number of general parameters
50.0000 !Overcoordination parameter
9.4514 !Overcoordination parameter
30.0000 !Valency angle conjugation parameter
216.4305 !Triple bond stabilisation parameter
12.4838 !Triple bond stabilisation parameter
0.0000 !C2-correction
1.0701 !Undercoordination parameter
7.5000 !Triple bond stabilisation parameter
11.9083 !Undercoordination parameter
13.3822 !Undercoordination parameter
-10.4637 !Triple bond stabilization energy
0.0000 !Lower Taper-radius
10.0000 !Upper Taper-radius
2.8793 !Not used
33.8667 !Valency undercoordination
3.5895 !Valency angle/lone pair parameter
1.0563 !Valency angle
2.0384 !Valency angle parameter
6.1431 !Not used
6.9290 !Double bond/angle parameter
0.0283 !Double bond/angle parameter: overcoord
0.0570 !Double bond/angle parameter: overcoord
-2.4837 !Not used
5.8374 !Torsion/BO parameter
10.0000 !Torsion overcoordination
1.8820 !Torsion overcoordination
-1.2327 !Conjugation 0 (not used)
2.1861 !Conjugation
1.5591 !vdWaals shielding
0.0100 !Cutoff for bond order (*100)
5.2216 !Valency angle conjugation parameter
3.4021 !Overcoordination parameter
38.5241 !Overcoordination parameter
2.1533 !Valency/lone pair parameter
0.5000 !Not used
20.0000 !Not used
5.0000 !Molecular energy (not used)
2.0000 !Version number
6.5560 !Valency angle conjugation parameter
4 ! Nr of atoms; cov.r; valency;a.m;Rvdw;Evdw;gammaEEM;cov.r2;#
alfa;gammavdW;valency;Eunder;Eover;chiEEM;etaEEM;n.u.
cov r3;Elp;Heat inc.;n.u.;n.u.;n.u.;n.u.
ov/un;val1;n.u.;val3,vval4
C 1.3742 4.0000 12.0000 1.9684 0.1723 0.8712 1.2385 4.0000
9.4606 2.1346 4.0000 31.0823 79.5548 5.7254 6.9235 0.0000
1.2104 0.0000 183.7012 5.7419 33.3951 11.9957 0.8563 0.0000
-2.8983 2.5000 1.0564 4.0000 2.9663 0.0000 0.0000 0.0000
H 0.6867 1.0000 1.0080 1.3525 0.0616 0.8910 -0.1000 1.0000
9.3858 5.0013 1.0000 0.0000 121.1250 3.8446 10.0839 1.0000
-0.1000 0.0000 58.4228 3.8461 3.2540 1.0000 1.0698 0.0000
-15.7683 2.1504 1.0338 1.0000 2.8793 0.0000 0.0000 0.0000
O 1.3142 2.0000 15.9990 1.9741 0.0880 0.8712 1.1139 6.0000
10.2186 7.7719 4.0000 29.5271 116.0768 8.5000 7.1412 2.0000
0.9909 14.9473 69.2812 9.1371 1.6258 0.1863 0.9745 0.0000
-3.5965 2.5000 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000
N 1.2450 3.0000 14.0000 1.9951 0.1088 1.0512 1.1911 5.0000
9.9303 7.8431 4.0000 32.4758 100.0000 6.7768 6.8035 2.0000
1.0636 0.1045 128.0119 2.1604 2.9464 2.5181 0.9745 0.0000
-4.0959 2.0047 1.0183 4.0000 2.8793 0.0000 0.0000 0.0000
10 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6
pbe2;pbo3;pbo4;Etrip;pbo1;pbo2;ovcorr
1 1 141.9346 113.4487 67.6027 0.1554 -0.3045 1.0000 30.4515 0.4283
0.0801 -0.2113 8.5395 1.0000 -0.0933 6.6967 1.0000 0.0000
1 2 163.6889 0.0000 0.0000 -0.4525 0.0000 1.0000 6.0000 0.5921
12.1053 1.0000 0.0000 1.0000 -0.0097 8.6351 0.0000 0.0000
2 2 169.8421 0.0000 0.0000 -0.3591 0.0000 1.0000 6.0000 0.7503
9.3119 1.0000 0.0000 1.0000 -0.0169 5.9406 0.0000 0.0000
1 3 164.0476 117.4881 72.1261 -0.6031 -0.1795 1.0000 14.9755 0.5413
1.2626 -0.3063 7.0000 1.0000 -0.1588 4.5000 0.0000 0.0000
3 3 110.4748 155.6441 40.0000 0.1150 -0.1054 1.0000 28.5221 0.2000
0.9590 -0.2635 8.5715 1.0000 -0.1007 6.8548 1.0000 0.0000
1 4 130.7147 175.2276 97.2523 -0.0368 -0.4942 1.0000 26.7545 0.5133
0.3296 -0.3653 7.0000 1.0000 -0.1171 5.1025 1.0000 0.0000
3 4 85.4950 114.0081 70.1453 0.5778 -0.1070 1.0000 16.6611 0.2339
0.3474 -0.1948 8.3762 1.0000 -0.1089 5.8148 1.0000 0.0000
4 4 157.7518 67.1322 160.9732 -0.5869 -0.1824 1.0000 12.0000 0.7136
0.8204 -0.1657 10.6490 1.0000 -0.0967 4.5976 1.0000 0.0000
2 3 224.3076 0.0000 0.0000 -0.6280 0.0000 1.0000 6.0000 1.0000
5.0050 1.0000 0.0000 1.0000 -0.0512 5.1982 0.0000 0.0000
2 4 212.1772 0.0000 0.0000 -0.3585 0.0000 1.0000 6.0000 0.3316
10.4316 1.0000 0.0000 1.0000 -0.0658 6.4545 0.0000 0.0000
6 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2
1 2 0.0464 1.8296 10.1311 1.0029 -1.0000 -1.0000
2 3 0.0375 1.7275 10.8037 0.8813 -1.0000 -1.0000
2 4 0.0509 1.7672 10.4261 0.9990 -1.0000 -1.0000
1 3 0.1036 1.8869 9.5668 1.3590 1.1099 1.1534
1 4 0.1971 1.7356 10.0734 1.2754 1.2113 1.1172
3 4 0.0535 1.6709 10.8180 1.2968 1.1416 1.0167
42 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2
1 1 1 74.0317 32.2712 0.9501 0.0000 0.1780 10.5736 1.0400
1 1 2 70.6558 14.3658 5.3224 0.0000 0.0058 0.0000 1.0400
2 1 2 76.7339 14.4217 3.3631 0.0000 0.0127 0.0000 1.0400
1 2 2 0.0000 0.0000 6.0000 0.0000 0.0000 0.0000 1.0400
1 2 1 0.0000 3.4110 7.7350 0.0000 0.0000 0.0000 1.0400
2 2 2 0.0000 27.9213 5.8635 0.0000 0.0000 0.0000 1.0400
1 1 3 65.3104 6.3897 7.5000 0.0000 0.2000 10.0000 1.8525
3 1 3 71.9855 28.5708 6.4252 0.0000 0.2000 0.0000 1.8525
1 1 4 65.8892 45.0000 1.6598 0.0000 0.2000 10.0000 1.8525
3 1 4 73.1057 25.8227 4.2145 0.0000 0.2000 0.0000 1.8525
4 1 4 65.8759 40.9838 2.4369 0.0000 0.2000 0.0000 1.8525
2 1 3 56.3039 17.3681 5.3095 0.0000 0.9110 0.0000 1.0400
2 1 4 71.5505 11.1820 3.7129 0.0000 0.9110 0.0000 1.0400
1 2 4 0.0000 0.0019 6.3000 0.0000 0.0000 0.0000 1.0400
1 3 1 72.3642 37.8942 1.1566 0.0000 0.7472 0.0000 1.2639
1 3 3 90.0000 45.0000 0.5719 0.0000 0.7472 0.0000 1.2639
1 3 4 70.4313 14.4055 7.1593 0.0000 0.7472 0.0000 1.2639
3 3 3 83.8833 23.3345 2.3433 -10.0000 0.7472 0.0000 1.2639
3 3 4 84.0407 45.0000 1.0695 0.0000 0.7472 0.0000 1.2639
4 3 4 73.9966 24.4410 5.2760 0.0000 0.7472 0.0000 1.2639
1 3 2 89.1394 37.0874 0.3849 0.0000 3.0000 0.0000 1.2618
2 3 3 80.7068 5.0854 5.7151 0.0000 3.0000 0.0000 1.2618
2 3 4 76.0238 45.0000 0.8637 0.0000 3.0000 0.0000 1.2618
2 3 2 82.3474 13.5165 3.4896 0.0000 0.3596 0.0000 1.3307
1 4 1 68.4330 19.3525 2.1625 0.0000 1.7325 0.0000 1.0440
1 4 3 86.2893 37.5587 1.2660 0.0000 1.7325 0.0000 1.0440
1 4 4 74.2404 12.0547 7.5000 0.0000 1.7325 0.0000 1.0440
3 4 3 78.5566 43.8492 1.3351 -26.1471 1.7325 40.0000 1.0440
3 4 4 77.4239 33.7297 1.7944 -0.9193 1.7325 0.0000 1.0440
4 4 4 64.9107 17.5558 7.5000 0.0000 1.7325 0.0000 1.0440
1 4 2 90.0000 32.0540 0.7195 0.0000 0.5355 0.0000 2.5279
2 4 3 84.1185 45.0000 1.3826 0.0000 0.5355 0.0000 2.5279
2 4 4 78.7133 24.6250 3.8202 0.0000 0.5355 0.0000 2.5279
2 4 2 56.3036 14.1532 3.3914 0.0000 0.2000 0.0000 2.1689
1 2 3 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
1 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
1 2 5 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
3 2 3 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
3 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
4 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
2 2 3 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
2 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
17 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n
1 1 1 1 0.0000 48.4194 0.3163 -8.6506 -1.7255 0.0000 0.0000
1 1 1 2 0.0000 63.3484 0.2210 -8.8401 -1.8081 0.0000 0.0000
2 1 1 2 0.0000 45.2741 0.4171 -6.9800 -1.2359 0.0000 0.0000
0 1 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0 2 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0 1 3 0 -0.0002 85.8794 0.3236 -3.8134 -2.0000 0.0000 0.0000
0 2 3 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000
0 3 3 0 -0.9667 116.4743 0.0002 -4.9422 0.0000 0.0000 0.0000
0 1 4 0 -0.0069 150.0000 0.4891 -7.4921 -2.0000 0.0000 0.0000
0 2 4 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000
0 3 4 0 1.6745 56.6301 -0.0008 -4.5064 -2.0000 0.0000 0.0000
0 4 4 0 1.1253 75.3447 0.0080 -9.0000 -2.0000 0.0000 0.0000
0 1 1 0 0.0930 18.5962 0.0002 -9.0000 -1.0000 0.0000 0.0000
4 1 4 4 -2.0000 20.8732 -1.5000 -9.0000 -2.0000 0.0000 0.0000
1 1 3 3 -0.0002 21.5452 0.1727 -9.0000 -2.0000 0.0000 0.0000
1 3 3 1 0.0002 79.3777 -1.5000 -5.2139 -2.0000 0.0000 0.0000
3 1 3 3 -1.3476 22.4932 1.5000 -9.0000 -2.0000 0.0000 0.0000
4 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1
3 2 3 2.0000 -5.0000 3.0000 3.0000
3 2 4 1.7753 -5.0000 3.0000 3.0000
4 2 3 1.3884 -5.0000 3.0000 3.0000
4 2 4 1.6953 -4.0695 3.0000 3.0000

23
examples/reax/RDX/in.RDX Normal file
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# REAX potential for high energy CHON systems
# .....
units real
atom_style charge
read_data data.RDX
pair_style reax/c lmp_control
pair_coeff * * ffield.reax.rdx H C O N
neighbor 2 bin
neigh_modify every 10 delay 0 check no
fix 1 all nve
fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq
fix 3 all temp/berendsen 500.0 500.0 100.0
timestep 0.25
#dump 1 all atom 30 dump.reax.rdx
run 3000

17
examples/reax/RDX/lmp_control Normal file
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simulation_name RDX_example ! output files will carry this name + their specific ext
tabulate_long_range 10000 ! denotes the granularity of long range tabulation, 0 means no tabulation
energy_update_freq 1
nbrhood_cutoff 4.5 ! near neighbors cutoff for bond calculations in A
hbond_cutoff 6.0 ! cutoff distance for hydrogen bond interactions
bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs
thb_cutoff 0.001 ! cutoff value for three body interactions
write_freq 1 ! write trajectory after so many steps
traj_title RDX ! (no white spaces)
atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
atom_forces 1 ! 0: basic atom format, 1: print force on each atom in the trajectory file
atom_velocities 0 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file

4
examples/reax/RDX/param.qeq Normal file
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1 3.8446 20.1678 0.8910
2 5.7254 13.8470 0.8712
3 8.5000 14.2824 0.8712
4 6.7768 13.6070 1.0512

21
examples/reax/VOH/README Normal file
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Disclaimer: Using these force fields for systems they
have not been explicitly trained against may produce
unrealistic results. Please see the README file in
each subdirectory for more detailed information.
V/O
The follow information is reproduced from:
"Chenoweth, K.; van Duin A.C.T.; Persson, P.;
Cheng M.J.; Oxgaard, J.; Goddard W.A.
J. Phys. Chem. C, 2008, 112, 14645-14654."
- The ReaxFF force field parameters have been fit
to a large quantum mechanics (QM) training set containing over 700
structures and energetics related to bond dissociations, angle
and dihedral distortions, and reactions between hydrocarbons
and vanadium oxide clusters. In addition, the training set
contains charge distributions for small vanadium oxide clusters
and the stabilities of condensed-phase systems
including V2O5, VO2, and V2O3 in addition to metallic V (V0).

118
examples/reax/VOH/data.VOH Normal file
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# VOH example
100 atoms
4 atom types
0 25.000 xlo xhi
0 25.000 ylo yhi
0 25.000 zlo zhi
Masses
1 1.0080
2 12.0107
3 15.9994
4 50.9415
Atoms
1 2 0.0 12.35333 12.56112 11.08925
2 4 0.0 12.32916 12.62071 13.13099
3 3 0.0 14.09425 12.56218 13.76130
4 3 0.0 11.42814 11.10330 13.76732
5 3 0.0 11.63260 13.89286 13.64097
6 1 0.0 10.61647 11.29221 14.30535
7 1 0.0 14.38026 13.34626 14.29055
8 1 0.0 11.32479 12.58820 10.70253
9 1 0.0 12.90918 13.42567 10.69612
10 1 0.0 12.84043 11.63643 10.74688
11 2 0.0 0.93670 23.74637 24.45218
12 4 0.0 2.18151 24.36876 0.94725
13 3 0.0 3.93452 24.44779 0.28384
14 3 0.0 2.13668 23.10529 2.33362
15 3 0.0 1.76108 0.74666 1.48323
16 1 0.0 1.82070 23.45305 3.20745
17 1 0.0 4.35555 0.34186 0.31083
18 1 0.0 24.90472 23.68735 24.82586
19 1 0.0 0.97611 24.45631 23.61244
20 1 0.0 1.24583 22.75250 24.09589
21 2 0.0 2.25730 12.18969 18.74792
22 4 0.0 0.67140 13.31162 19.37385
23 3 0.0 0.71106 13.43250 21.24545
24 3 0.0 24.08603 12.44025 18.87949
25 3 0.0 0.70486 14.71920 18.75808
26 1 0.0 23.49516 12.95430 18.26686
27 1 0.0 0.79723 14.34808 21.60818
28 1 0.0 2.24383 12.10285 17.65239
29 1 0.0 3.19860 12.66607 19.06030
30 1 0.0 2.20214 11.18299 19.18774
31 2 0.0 9.32237 8.16220 23.74501
32 4 0.0 9.41775 7.26178 21.91463
33 3 0.0 8.54752 8.34565 20.65588
34 3 0.0 8.50942 5.62151 22.00137
35 3 0.0 10.87539 7.02683 21.48455
36 1 0.0 9.06507 4.82324 21.80615
37 1 0.0 9.11458 8.67119 19.91477
38 1 0.0 9.82196 7.53487 24.49616
39 1 0.0 9.81855 9.14254 23.70532
40 1 0.0 8.27176 8.30387 24.03831
41 2 0.0 9.10113 13.98748 23.44281
42 4 0.0 8.84954 12.89163 21.73780
43 3 0.0 10.01387 13.54293 20.42005
44 3 0.0 7.08992 13.11522 21.12954
45 3 0.0 9.12937 11.39982 21.99065
46 1 0.0 6.55309 12.28287 21.08224
47 1 0.0 10.67858 12.89258 20.08249
48 1 0.0 8.42108 13.62252 24.22498
49 1 0.0 10.13926 13.89766 23.79639
50 1 0.0 8.88118 15.04646 23.24289
51 2 0.0 17.73225 3.40708 8.28945
52 4 0.0 18.49877 5.29835 8.37599
53 3 0.0 19.48472 5.62627 6.81505
54 3 0.0 19.66498 5.40961 9.84118
55 3 0.0 17.38120 6.34466 8.51889
56 1 0.0 19.41208 6.07779 10.52927
57 1 0.0 19.15960 6.37609 6.25924
58 1 0.0 17.15579 3.19557 9.20103
59 1 0.0 17.07197 3.31049 7.41454
60 1 0.0 18.54903 2.67524 8.20436
61 2 0.0 5.18346 20.97409 24.28840
62 4 0.0 7.06396 20.17968 24.34847
63 3 0.0 7.63220 19.82889 22.59578
64 3 0.0 7.00272 18.55243 0.28036
65 3 0.0 8.05085 21.13715 0.03620
66 1 0.0 7.56109 18.51690 1.09952
67 1 0.0 8.44257 20.31624 22.30833
68 1 0.0 4.83239 21.17976 0.30904
69 1 0.0 5.19182 21.91237 23.71419
70 1 0.0 4.49282 20.26573 23.80772
71 2 0.0 21.82701 12.79861 20.63056
72 4 0.0 21.27646 11.09990 19.63611
73 3 0.0 19.52930 10.64327 20.13923
74 3 0.0 22.41924 9.70346 20.14638
75 3 0.0 21.34556 11.30206 18.11274
76 1 0.0 22.94464 9.30084 19.40876
77 1 0.0 18.86743 10.62817 19.40629
78 1 0.0 22.85378 13.07853 20.35349
79 1 0.0 21.14666 13.62206 20.37063
80 1 0.0 21.78702 12.62668 21.71522
81 2 0.0 4.84801 10.63893 5.85720
82 4 0.0 2.99668 11.06158 5.10490
83 3 0.0 3.09505 11.09458 3.23258
84 3 0.0 2.48053 12.76555 5.69567
85 3 0.0 1.96195 10.01780 5.55634
86 1 0.0 1.65323 12.78746 6.24245
87 1 0.0 2.52753 10.43264 2.76734
88 1 0.0 4.80984 10.62196 6.95551
89 1 0.0 5.18492 9.65688 5.49273
90 1 0.0 5.56737 11.40648 5.53568
91 2 0.0 13.58126 9.47098 19.40329
92 4 0.0 14.17691 10.17243 21.22692
93 3 0.0 14.44428 12.02521 21.10583
94 3 0.0 15.81206 9.37183 21.67632
95 3 0.0 13.12907 9.86545 22.30960
96 1 0.0 15.80034 8.83149 22.50703
97 1 0.0 13.87232 12.57457 21.69672
98 1 0.0 13.42563 8.38456 19.45392
99 1 0.0 12.63978 9.95672 19.10431
100 1 0.0 14.35123 9.68789 18.64825

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Reactive MD-force field: V/O/C/H potential: Chenoweth, K.; et al. J. Phys. Chem. C, 2008, 112, 14645-14654.
39 ! Number of general parameters
50.0000 !Overcoordination parameter
9.5469 !Overcoordination parameter
26.5405 !Valency angle conjugation parameter
1.5105 !Triple bond stabilisation parameter
6.6630 !Triple bond stabilisation parameter
0.0000 !C2-correction
1.0588 !Undercoordination parameter
4.6000 !Triple bond stabilisation parameter
12.1176 !Undercoordination parameter
13.3056 !Undercoordination parameter
-70.1292 !Triple bond stabilization energy
0.0000 !Lower Taper-radius
10.0000 !Upper Taper-radius
2.8793 !Not used
33.8667 !Valency undercoordination
6.0891 !Valency angle/lone pair parameter
1.0563 !Valency angle
2.0384 !Valency angle parameter
6.1431 !Not used
6.9290 !Double bond/angle parameter
0.3989 !Double bond/angle parameter: overcoord
3.9954 !Double bond/angle parameter: overcoord
-2.4837 !Not used
5.7796 !Torsion/BO parameter
10.0000 !Torsion overcoordination
1.9487 !Torsion overcoordination
-1.2327 !Conjugation 0 (not used)
2.1645 !Conjugation
1.5591 !vdWaals shielding
0.1000 !Cutoff for bond order (*100)
2.1365 !Valency angle conjugation parameter
0.6991 !Overcoordination parameter
50.0000 !Overcoordination parameter
1.8512 !Valency/lone pair parameter
0.5000 !Not used
20.0000 !Not used
5.0000 !Molecular energy (not used)
0.0000 !Molecular energy (not used)
2.6962 !Valency angle conjugation parameter
5 ! Nr of atoms; cov.r; valency;a.m;Rvdw;Evdw;gammaEEM;cov.r2;#
alfa;gammavdW;valency;Eunder;Eover;chiEEM;etaEEM;n.u.
cov r3;Elp;Heat inc.;n.u.;n.u.;n.u.;n.u.
ov/un;val1;n.u.;val3,vval4
C 1.3825 4.0000 12.0000 1.9133 0.1853 0.9000 1.1359 4.0000
9.7602 2.1346 4.0000 33.2433 79.5548 5.8678 7.0000 0.0000
1.2104 0.0000 199.0303 8.6991 34.7289 13.3894 0.8563 0.0000
-2.8983 2.5000 1.0564 4.0000 2.9663 0.0000 0.0000 0.0000
H 0.7853 1.0000 1.0080 1.5904 0.0419 1.0206 -0.1000 1.0000
9.3557 5.0518 1.0000 0.0000 121.1250 5.3200 7.4366 1.0000
-0.1000 0.0000 62.4879 1.9771 3.3517 0.7571 1.0698 0.0000
-15.7683 2.1488 1.0338 1.0000 2.8793 0.0000 0.0000 0.0000
O 1.2477 2.0000 15.9990 1.9236 0.0904 1.0503 1.0863 6.0000
10.2127 7.7719 4.0000 36.9573 116.0768 8.5000 8.9989 2.0000
0.9088 1.0003 60.8726 20.4140 3.3754 0.2702 0.9745 0.0000
-3.6141 2.7025 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000
V 2.3008 3.0000 50.9415 1.8842 0.2471 0.5518 0.1000 5.0000
12.3750 5.2538 3.0000 0.0000 0.0000 2.1056 5.4975 0.0000
-1.0000 0.0000 117.6300 23.2444 6.5966 1.0000 0.8563 0.0000
-3.2973 2.3344 1.0338 6.0000 3.6411 0.0000 0.0000 0.0000
X -0.1000 2.0000 1.0080 2.0000 0.0000 1.0000 -0.1000 6.0000
10.0000 2.5000 4.0000 0.0000 0.0000 8.5000 1.5000 0.0000
-0.1000 0.0000 -2.3700 8.7410 13.3640 0.6690 0.9745 0.0000
-11.0000 2.7466 1.0338 6.2998 2.8793 0.0000 0.0000 0.0000
10 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6
pbe2;pbo3;pbo4;n.u.;pbo1;pbo2;ovcorr
1 1 156.5953 100.0397 80.0000 -0.8157 -0.4591 1.0000 37.7369 0.4235
0.4527 -0.1000 9.2605 1.0000 -0.0750 6.8316 1.0000 0.0000
1 2 170.2316 0.0000 0.0000 -0.5931 0.0000 1.0000 6.0000 0.7140
5.2267 1.0000 0.0000 1.0000 -0.0500 6.8315 0.0000 0.0000
2 2 156.0973 0.0000 0.0000 -0.1377 0.0000 1.0000 6.0000 0.8240
2.9907 1.0000 0.0000 1.0000 -0.0593 4.8358 0.0000 0.0000
1 3 160.4802 105.1693 23.3059 -0.3873 -0.1613 1.0000 10.8851 1.0000
0.5341 -0.3174 7.0303 1.0000 -0.1463 5.2913 0.0000 0.0000
3 3 60.1463 176.6202 51.1430 -0.2802 -0.1244 1.0000 29.6439 0.9114
0.2441 -0.1239 7.6487 1.0000 -0.1302 6.2919 1.0000 0.0000
2 3 180.4373 0.0000 0.0000 -0.8074 0.0000 1.0000 6.0000 0.5514
1.2490 1.0000 0.0000 1.0000 -0.0657 5.0451 0.0000 0.0000
4 4 36.0707 0.0000 0.0000 0.1764 -0.3000 0.0000 16.0000 0.1020
0.0350 -0.3000 16.0000 1.0000 -0.0587 8.4813 0.0000 0.0000
3 4 137.8828 56.4570 0.0000 0.0310 -0.3000 1.0000 36.0000 0.2355
0.7943 -0.2977 15.9401 1.0000 -0.1952 5.0015 1.0000 0.0000
2 4 112.6739 0.0000 0.0000 0.1669 -0.3000 0.0000 36.0000 0.0751
-0.4510 -0.2500 20.0000 1.0000 -0.0822 6.4179 0.0000 0.0000
1 4 130.2004 0.0000 0.0000 -0.3153 -0.3000 1.0000 36.0000 0.6315
0.9750 -0.2500 20.0000 1.0000 -0.1203 6.5055 1.0000 0.0000
6 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2
1 2 0.1219 1.4000 9.8442 1.1203 -1.0000 -1.0000
2 3 0.0344 1.6800 10.3247 0.9013 -1.0000 -1.0000
1 3 0.1131 1.8523 9.8442 1.2775 1.1342 1.0621
1 4 0.1005 1.7015 12.0291 1.8429 -1.0000 -1.0000
2 4 0.1211 1.6565 10.7328 1.4538 -1.0000 -1.0000
3 4 0.0807 1.9659 10.0132 1.6500 1.5900 -1.0000
35 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2
1 1 1 67.2326 22.0695 1.6286 0.0000 1.7959 15.4141 1.8089
1 1 2 65.2527 14.3185 6.2977 0.0000 0.5645 0.0000 1.1530
2 1 2 70.0840 25.3540 3.4508 0.0000 0.0050 0.0000 3.0000
1 2 2 0.0000 0.0000 6.0000 0.0000 0.0000 0.0000 1.0400
1 2 1 0.0000 3.4110 7.7350 0.0000 0.0000 0.0000 1.0400
2 2 2 0.0000 27.9213 5.8635 0.0000 0.0000 0.0000 1.0400
1 1 3 49.5561 7.3771 4.9568 0.0000 0.7533 15.9906 1.0010
3 1 3 77.1171 39.8746 2.5403 -24.3902 1.7740 -42.9758 2.1240
2 1 3 65.0000 14.2057 4.8649 0.0000 0.3504 0.0000 1.7185
1 3 1 74.3994 44.7500 0.7982 0.0000 3.0000 0.0000 1.0528
1 3 3 77.9854 36.6201 2.0201 0.0000 0.7434 67.0264 3.0000
3 3 3 80.7324 30.4554 0.9953 0.0000 1.6310 50.0000 1.0783
1 3 2 71.5018 21.7062 0.4735 0.0000 0.5186 0.0000 1.1793
2 3 3 84.9468 23.3540 1.5057 0.0000 2.6374 0.0000 1.3023
2 3 2 77.0645 10.4737 1.2895 0.0000 0.9924 0.0000 1.1043
1 2 3 0.0000 5.0000 3.0000 0.0000 1.0000 0.0000 1.5000
3 2 3 0.0000 0.0148 6.0000 0.0000 0.0000 0.0000 1.0400
2 2 3 0.0000 9.7025 6.0000 0.0000 0.0000 0.0000 1.0400
3 4 3 68.9780 25.4118 1.8941 0.0000 2.6245 0.0000 1.0010
4 3 4 57.5689 6.3911 5.0236 0.0000 1.0358 0.0000 2.5634
3 3 4 54.0069 6.0419 1.1089 0.0000 2.7213 0.0000 1.5000
1 3 4 67.7243 5.1160 5.6779 0.0000 1.0536 0.0000 1.0010
2 3 4 100.0000 12.7432 1.5773 0.0000 1.3885 0.0000 3.8809
3 4 4 22.6212 4.2523 3.3011 0.0000 1.1185 0.0000 2.2035
1 1 4 70.0000 14.3983 2.0000 0.0000 1.0000 0.0000 1.2000
2 1 4 70.0000 7.0700 2.0000 0.0000 1.0000 0.0000 1.2000
3 1 4 70.8486 39.9493 1.8219 0.0000 1.0000 0.0000 1.1696
1 2 4 0.0000 5.0000 2.0000 0.0000 1.0000 0.0000 1.2000
2 2 4 0.0000 9.0000 2.0000 0.0000 1.0000 0.0000 1.2000
3 2 4 0.0000 5.9843 1.8885 0.0000 1.0000 0.0000 1.2456
1 4 1 70.0000 23.6766 1.0000 0.0000 1.0000 0.0000 1.2000
1 4 2 70.0000 6.0546 1.0000 0.0000 1.0000 0.0000 1.2000
1 4 3 64.7486 23.1702 3.0204 0.0000 1.0000 0.0000 1.0937
2 4 2 65.0000 11.6200 1.0000 0.0000 1.0000 0.0000 1.2000
2 4 3 60.4260 22.5101 3.6090 0.0000 1.0000 0.0000 1.2953
33 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n
1 1 1 1 -0.2500 11.5822 0.1879 -4.7057 -2.2047 0.0000 0.0000
1 1 1 2 -0.2500 31.2596 0.1709 -4.6391 -1.9002 0.0000 0.0000
2 1 1 2 -0.1770 30.0252 0.4340 -5.0019 -2.0697 0.0000 0.0000
1 1 1 3 -0.7098 22.2951 0.0060 -2.5000 -2.1688 0.0000 0.0000
2 1 1 3 -0.3568 22.6472 0.6045 -4.0088 -1.0000 0.0000 0.0000
3 1 1 3 -0.0528 6.8150 0.7498 -5.0913 -1.0000 0.0000 0.0000
1 1 3 1 2.0007 25.5641 -0.0608 -2.6456 -1.1766 0.0000 0.0000
1 1 3 2 -1.1953 42.1545 -1.0000 -8.0821 -1.0000 0.0000 0.0000
2 1 3 1 -0.9284 34.3952 0.7285 -2.5440 -2.4641 0.0000 0.0000
2 1 3 2 -2.5000 79.6980 1.0000 -3.5697 -2.7501 0.0000 0.0000
1 1 3 3 -0.0179 5.0603 -0.1894 -2.5000 -2.0399 0.0000 0.0000
2 1 3 3 -0.5583 80.0000 1.0000 -4.4000 -3.0000 0.0000 0.0000
3 1 3 1 -2.5000 76.0427 -0.0141 -3.7586 -2.9000 0.0000 0.0000
3 1 3 2 0.0345 78.9586 -0.6810 -4.1777 -3.0000 0.0000 0.0000
3 1 3 3 -2.5000 66.3525 0.3986 -3.0293 -3.0000 0.0000 0.0000
1 3 3 1 2.5000 -0.5332 1.0000 -3.5096 -2.9000 0.0000 0.0000
1 3 3 2 -2.5000 3.3219 0.7180 -5.2021 -2.9330 0.0000 0.0000
2 3 3 2 2.2500 -6.2288 1.0000 -2.6189 -1.0000 0.0000 0.0000
1 3 3 3 0.0531 -17.3983 1.0000 -2.5000 -2.1584 0.0000 0.0000
2 3 3 3 0.4723 -12.4144 -1.0000 -2.5000 -1.0000 0.0000 0.0000
3 3 3 3 -2.5000 -25.0000 1.0000 -2.5000 -1.0000 0.0000 0.0000
0 1 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0 2 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0 2 3 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000
0 1 1 0 0.0000 50.0000 0.3000 -4.0000 -2.0000 0.0000 0.0000
0 3 3 0 0.5511 25.4150 1.1330 -5.1903 -1.0000 0.0000 0.0000
2 3 4 3 0.6439 21.4220 -0.6344 -5.5022 0.0000 0.0000 0.0000
1 3 4 3 -0.5000 26.4579 -1.0000 -6.1063 0.0000 0.0000 0.0000
1 1 3 4 -0.5000 5.9300 -1.0000 -6.1328 0.0000 0.0000 0.0000
2 1 3 4 1.5000 13.6826 0.1478 -2.9478 0.0000 0.0000 0.0000
4 3 3 4 -0.0641 59.7588 -1.0000 -3.5975 0.0000 0.0000 0.0000
3 3 4 3 1.5000 50.0000 0.3000 -4.5000 0.0000 0.0000 0.0000
4 3 4 3 0.0000 0.0000 0.0000 -9.0000 0.0000 0.0000 0.0000
1 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1
3 2 3 2.1082 -2.5000 3.0000 23.0000

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# REAX potential for VOH system
# .....
units real
atom_style charge
read_data data.VOH
pair_style reax/c lmp_control
pair_coeff * * ffield.reax.V_O_C_H H C O V
neighbor 2 bin
neigh_modify every 10 delay 0 check no
fix 1 all nve
fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq
fix 3 all temp/berendsen 500.0 500.0 100.0
timestep 0.25
#dump 1 all atom 30 dump.reax.voh
run 3000

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simulation_name VOH_example ! output files will carry this name + their specific ext
tabulate_long_range 10000 ! denotes the granularity of long range tabulation, 0 means no tabulation
energy_update_freq 1
nbrhood_cutoff 4.5 ! near neighbors cutoff for bond calculations in A
hbond_cutoff 6.0 ! cutoff distance for hydrogen bond interactions
bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs
thb_cutoff 0.001 ! cutoff value for three body interactions
write_freq 1 ! write trajectory after so many steps
traj_title VOH ! (no white spaces)
atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
atom_forces 1 ! 0: basic atom format, 1: print force on each atom in the trajectory file
atom_velocities 0 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file

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1 5.3200 14.8732 1.0206
2 5.8678 14.0000 0.9000
3 8.5000 17.9978 1.0503
4 2.1056 10.9950 0.5518

28
examples/reax/ZnOH2/README Normal file
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Disclaimer: Using these force fields for systems they
have not been explicitly trained against may produce
unrealistic results. Please see the README file in
each subdirectory for more detailed information.
Zn/O/H:
The follow information is reproduced from:
"Raymand, D.; van Duin A.C.T.; Baudin M.; Hermannson K.
Surface Science 2008, 602, 1020-1031."
"Raymand, D.; van Duin, A. C. T.; Spangberg, D.;
Goddard, W. A.; Hermansson, K. Surface Science
2010, 604, 9-10, 741-752."
- Based on QM calculations for Zn(s), ZnO(s),
and Zn hydroxide clusters [Zn(OH)2 and O(ZnOH)2],
ReaxFF parameters were generated for Zn-O and
Zn-Zn bond energies and for Zn-O-Zn, O-Zn-O,
O-Zn-Zn and Zn-O-H valence angle energies.
- QM calculations were performed for the four
crystal polymorphs of the wurtzite, zincblende,
rocksalt and caesium chloride structures
(the structures are also referred to as h-ZnS,
c-ZnS, NaCl and CsCl, respectively).

122
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# ZnOH2 example
105 atoms
3 atom types
0 25.000 xlo xhi
0 25.000 ylo yhi
0 25.000 zlo zhi
Masses
1 1.0080
2 15.9990
3 65.3900
Atoms
1 3 0.0 12.11798 12.78280 12.46474
2 2 0.0 12.30416 12.56916 14.37979
3 2 0.0 12.12265 12.63171 10.53701
4 1 0.0 12.91874 13.12536 14.81289
5 1 0.0 12.65934 11.96727 10.15577
6 3 0.0 1.58040 24.31298 0.61068
7 2 0.0 2.91627 24.72949 1.95019
8 2 0.0 0.48945 23.71942 24.12667
9 1 0.0 3.61429 0.29759 1.69671
10 1 0.0 0.67172 22.87315 23.77336
11 3 0.0 1.38189 13.21679 18.93974
12 2 0.0 24.75026 14.03116 19.59558
13 2 0.0 2.72553 11.96082 18.36057
14 1 0.0 24.80232 14.58872 20.34549
15 1 0.0 2.72772 11.12684 18.78223
16 3 0.0 10.28220 7.25838 22.67157
17 2 0.0 9.71575 6.56657 20.82008
18 2 0.0 9.54424 8.41704 24.03481
19 1 0.0 9.49644 7.16185 20.12191
20 1 0.0 8.69705 8.28870 24.40622
21 3 0.0 8.77480 12.96987 22.47649
22 2 0.0 8.66515 12.00764 20.79751
23 2 0.0 9.22897 14.11643 23.96904
24 1 0.0 9.35719 12.11042 20.17651
25 1 0.0 8.94019 15.00536 23.93842
26 3 0.0 14.01728 9.20480 11.81342
27 2 0.0 15.54778 10.36845 11.59125
28 2 0.0 12.30605 8.39415 12.20116
29 1 0.0 16.34372 10.11892 12.01518
30 1 0.0 11.75428 8.82781 12.82011
31 3 0.0 3.31959 14.28210 24.72110
32 2 0.0 2.70076 15.80638 23.69735
33 2 0.0 3.57881 12.68952 0.78967
34 1 0.0 2.87681 16.65260 24.05533
35 1 0.0 2.95652 12.53609 1.47088
36 3 0.0 18.02652 4.79906 8.51043
37 2 0.0 18.94853 6.50297 8.53165
38 2 0.0 17.36977 2.99183 8.29669
39 1 0.0 19.03997 6.96466 7.72300
40 1 0.0 17.99667 2.29846 8.31262
41 3 0.0 6.52020 20.57673 24.60168
42 2 0.0 8.21127 19.64145 24.44360
43 2 0.0 4.74514 21.32679 24.40734
44 1 0.0 8.80366 19.92974 23.77942
45 1 0.0 4.09966 20.76648 24.02713
46 3 0.0 21.56715 11.68831 19.78805
47 2 0.0 21.06032 10.04683 18.89933
48 2 0.0 21.59033 13.26327 20.91213
49 1 0.0 20.14609 9.92081 18.74583
50 1 0.0 22.11031 13.23728 21.68877
51 3 0.0 3.46476 10.81470 5.54977
52 2 0.0 1.81531 11.35666 4.68960
53 2 0.0 5.26606 10.43021 6.14328
54 1 0.0 1.58282 10.91371 3.89945
55 1 0.0 5.91838 11.07051 5.94665
56 3 0.0 11.47463 5.52361 20.53283
57 2 0.0 12.03967 6.22280 22.37265
58 2 0.0 11.86155 4.50111 18.90066
59 1 0.0 12.85331 6.71281 22.45500
60 1 0.0 12.46688 3.79830 18.92313
61 3 0.0 13.84325 9.73776 20.81219
62 2 0.0 14.64076 10.58418 22.35938
63 2 0.0 13.28566 9.07063 19.08653
64 1 0.0 14.24006 11.36576 22.68132
65 1 0.0 13.82499 9.29075 18.35388
66 3 0.0 3.56971 19.75123 16.14741
67 2 0.0 2.61000 18.27004 16.94796
68 2 0.0 4.24529 21.22096 15.08479
69 1 0.0 2.45624 17.51671 16.41547
70 1 0.0 3.64162 21.89789 14.85702
71 3 0.0 12.89964 21.66576 13.71630
72 2 0.0 13.40113 22.26753 15.48824
73 2 0.0 12.08396 20.91476 12.13021
74 1 0.0 13.39875 21.63410 16.17637
75 1 0.0 11.19771 21.15305 11.95014
76 3 0.0 24.61573 7.23215 13.93967
77 2 0.0 22.71382 6.90606 14.01512
78 2 0.0 1.48982 7.78336 13.53204
79 1 0.0 22.29828 6.44977 13.31505
80 1 0.0 1.65344 8.71176 13.33278
81 3 0.0 17.88434 8.12367 3.54514
82 2 0.0 19.27721 9.14063 4.42293
83 2 0.0 16.79998 6.83289 2.59685
84 1 0.0 19.51530 9.96222 4.04489
85 1 0.0 17.23105 6.25138 2.00467
86 3 0.0 9.87871 1.60680 24.83330
87 2 0.0 9.85901 1.39615 22.90756
88 2 0.0 9.46800 1.80406 1.71444
89 1 0.0 9.43925 2.06388 22.40490
90 1 0.0 8.80208 1.25329 2.07177
91 3 0.0 0.78894 6.68436 23.75692
92 2 0.0 1.91858 5.41167 24.68689
93 2 0.0 24.59213 7.68039 22.60451
94 1 0.0 2.54601 4.94359 24.17511
95 1 0.0 23.78283 7.26758 22.38117
96 3 0.0 3.18381 6.68568 13.82109
97 2 0.0 2.57422 5.10796 14.84012
98 2 0.0 4.95907 7.17379 13.16284
99 1 0.0 2.10641 5.31182 15.62965
100 1 0.0 5.47671 6.53998 12.70878
101 3 0.0 8.53378 12.86625 3.93332
102 2 0.0 10.16990 12.00286 4.50825
103 2 0.0 6.71801 13.53392 3.83669
104 1 0.0 10.20734 11.07072 4.44278
105 1 0.0 6.37259 13.93509 4.60760

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Reactive MD-force field: water/zinc: Raymand, D.; van Duin, A. C. T.; Spangberg, D.; Goddard, W. A.; Hermansson, K. Surface Science 2010, 604, 9-10, 741-752.
39 ! Number of general parameters
50.0000 !Overcoordination parameter
9.5469 !Overcoordination parameter
26.5405 !Valency angle conjugation parameter
1.7224 !Triple bond stabilisation parameter
6.8702 !Triple bond stabilisation parameter
60.4850 !C2-correction
1.0588 !Undercoordination parameter
4.6000 !Triple bond stabilisation parameter
12.1176 !Undercoordination parameter
13.3056 !Undercoordination parameter
-70.5044 !Triple bond stabilization energy
0.0000 !Lower Taper-radius
10.0000 !Upper Taper-radius
2.8793 !Not used
33.8667 !Valency undercoordination
6.0891 !Valency angle/lone pair parameter
1.0563 !Valency angle
2.0384 !Valency angle parameter
6.1431 !Not used
6.9290 !Double bond/angle parameter
0.3989 !Double bond/angle parameter: overcoord
3.9954 !Double bond/angle parameter: overcoord
-2.4837 !Not used
5.7796 !Torsion/BO parameter
10.0000 !Torsion overcoordination
1.9487 !Torsion overcoordination
-1.2327 !Conjugation 0 (not used)
2.1645 !Conjugation
1.5591 !vdWaals shielding
0.1000 !Cutoff for bond order (*100)
2.1365 !Valency angle conjugation parameter
0.6991 !Overcoordination parameter
50.0000 !Overcoordination parameter
1.8512 !Valency/lone pair parameter
0.5000 !Not used
20.0000 !Not used
5.0000 !Molecular energy (not used)
0.0000 !Molecular energy (not used)
2.6962 !Valency angle conjugation parameter
4 ! Nr of atoms; cov.r; valency;a.m;Rvdw;Evdw;gammaEEM;cov.r2;#
alfa;gammavdW;valency;Eunder;Eover;chiEEM;etaEEM;n.u.
cov r3;Elp;Heat inc.;n.u.;n.u.;n.u.;n.u.
ov/un;val1;n.u.;val3,vval4
H 0.8930 1.0000 1.0080 1.3550 0.0930 0.8203 -0.1000 1.0000
8.2230 33.2894 1.0000 0.0000 121.1250 3.7248 9.6093 1.0000
-0.1000 0.0000 61.6606 3.0408 2.4197 0.0003 1.0698 0.0000
-19.4571 4.2733 1.0338 1.0000 2.8793 0.0000 0.0000 0.0000
O 1.2450 2.0000 15.9990 2.3890 0.1000 1.0898 1.0548 6.0000
9.7300 13.8449 4.0000 37.5000 116.0768 8.5000 8.3122 2.0000
0.9049 0.4056 59.0626 3.5027 0.7640 0.0021 0.9745 0.0000
-3.5500 2.9000 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000
Zn 1.8862 2.0000 65.3900 1.9200 0.2998 0.4828 -1.6836 2.0000
11.5134 18.3776 2.0000 0.0078 0.0000 2.0219 5.7915 0.0000
-1.2000 0.0000 266.4838 5.3430 10.1260 0.7590 0.0000 0.0000
-3.0614 2.1158 1.0338 6.2998 2.5791 0.0000 0.0000 0.0000
X -0.1000 2.0000 1.0080 2.0000 0.0000 1.0000 -0.1000 6.0000
10.0000 2.5000 4.0000 0.0000 0.0000 8.5000 1.5000 0.0000
-0.1000 0.0000 -2.3700 8.7410 13.3640 0.6690 0.9745 0.0000
-11.0000 2.7466 1.0338 6.2998 2.8793 0.0000 0.0000 0.0000
6 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6
pbe2;pbo3;pbo4;n.u.;pbo1;pbo2;ovcorr
1 1 153.3934 0.0000 0.0000 -0.4600 0.0000 1.0000 6.0000 0.7300
6.2500 1.0000 0.0000 1.0000 -0.0790 6.0552 0.0000 0.0000
2 2 142.2858 145.0000 50.8293 0.2506 -0.1000 1.0000 29.7503 0.6051
0.3451 -0.1055 9.0000 1.0000 -0.1225 5.5000 1.0000 0.0000
1 2 160.0000 0.0000 0.0000 -0.5725 0.0000 1.0000 6.0000 0.5626
1.1150 1.0000 0.0000 0.0000 -0.0920 4.2790 0.0000 0.0000
1 3 0.0000 0.0000 0.0000 0.0000 -0.5000 1.0000 50.0000 0.5000
0.5000 -0.5000 30.0000 1.0000 -0.2000 8.0000 0.0000 0.0000
2 3 159.9755 0.0000 0.0000 -0.4548 -0.5000 0.0000 35.0000 0.0375
1.3099 -0.5000 25.0000 0.0000 -0.4787 4.6717 0.0000 0.0000
3 3 38.4643 0.0000 0.0000 -0.6944 -0.2000 0.0000 16.0000 0.2129
0.5059 -0.2000 15.0000 0.0000 -0.0814 6.0333 0.0000 0.0000
3 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2
1 2 0.0283 1.2885 10.9190 0.9215 -1.0000 -1.0000
2 3 0.2744 2.1414 9.7703 1.9804 -1.0000 -1.0000
1 3 0.0987 1.8227 12.0654 0.1000 -1.0000 -1.0000
11 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2
1 1 1 0.0000 27.9213 5.8635 0.0000 0.0000 0.0000 1.0400
2 2 2 80.7324 30.4554 0.9953 0.0000 1.6310 50.0000 1.0783
1 2 2 75.6935 50.0000 2.0000 0.0000 1.0000 0.0000 1.1680
1 2 1 85.8000 9.8453 2.2720 0.0000 2.8635 0.0000 1.5800
2 1 2 0.0000 15.0000 2.8900 0.0000 0.0000 0.0000 2.8774
1 1 2 0.0000 8.5744 3.0000 0.0000 0.0000 0.0000 1.0421
1 2 3 77.5446 9.9016 2.3157 0.0000 0.4543 0.0000 2.3770
2 3 2 10.8790 38.9915 0.7072 0.0000 2.0000 0.0000 2.6162
3 2 3 37.5284 32.3525 0.2657 0.0000 0.4403 0.0000 1.1000
2 3 3 16.9624 30.3241 0.2697 0.0000 2.0000 0.0000 3.0708
2 2 3 60.0000 20.0000 0.5000 0.0000 1.0000 0.0000 2.0000
3 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n
1 2 2 1 2.2500 -6.2288 1.0000 -2.6189 -1.0000 0.0000 0.0000
1 2 2 2 0.4723 -12.4144 -1.0000 -2.5000 -1.0000 0.0000 0.0000
2 2 2 2 -2.5000 -25.0000 1.0000 -2.5000 -1.0000 0.0000 0.0000
1 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1
2 1 2 2.1200 -3.5800 1.4500 19.5000

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# REAX potential for ZnOH2 system
# .....
units real
atom_style charge
read_data data.ZnOH2
pair_style reax/c lmp_control
pair_coeff * * ffield.reax.ZnOH H O Zn
neighbor 2 bin
neigh_modify every 10 delay 0 check no
fix 1 all nve
fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq
fix 3 all temp/berendsen 500.0 500.0 100.0
timestep 0.25
#dump 1 all atom 30 dump.reax.znoh
run 3000

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simulation_name ZnOH2_example ! output files will carry this name + their specific ext
tabulate_long_range 10000 ! denotes the granularity of long range tabulation, 0 means no tabulation
energy_update_freq 1
nbrhood_cutoff 4.5 ! near neighbors cutoff for bond calculations in A
hbond_cutoff 6.0 ! cutoff distance for hydrogen bond interactions
bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs
thb_cutoff 0.001 ! cutoff value for three body interactions
write_freq 1 ! write trajectory after so many steps
traj_title ZnOH2 ! (no white spaces)
atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file
atom_forces 1 ! 0: basic atom format, 1: print force on each atom in the trajectory file
atom_velocities 0 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
bond_info 1 ! 0: do not print bonds, 1: print bonds in the trajectory file
angle_info 1 ! 0: do not print angles, 1: print angles in the trajectory file

3
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1 3.7248 19.2186 0.8203
2 8.5000 16.6244 1.0898
3 2.0219 11.5830 0.4828