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lammps/potentials/ffield.reax.V_O_C_H

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Added metadata line to each potential file git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12625 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-10-09 11:24:00 +08:00
DATE: 2011-02-18 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Chenoweth et al, J Phys Chem C, 112, 14645-14654 (2008) COMMENT Reactive MD-force field: V/O/C/H potential: Chenoweth, K.; et al. J. Phys. Chem. C, 2008, 112, 14645-14654.
Added some new ReaxFF examples git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5672 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-02-19 11:53:12 +08:00
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