2014-10-09 11:24:00 +08:00
DATE: 2010-02-19 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Budzien, Thompson and Zybin, J Phys Chem, 113, 13142 (2009) COMMENT: Reactive MD-force field: PETN: J. Budzien, A. P. Thompson, and S. V. Zybin, J. Phys. Chem., 113 13142 (2009).
2010-02-20 03:05:26 +08:00
39 ! Number of general parameters
50.0000 !Overcoordination parameter
9.4514 !Overcoordination parameter
10.8465 !Valency angle conjugation parameter
3.0000 !Triple bond stabilisation parameter
6.5000 !Triple bond stabilisation parameter
0.0000 !C2-correction
1.0701 !Undercoordination parameter
9.0000 !Triple bond stabilisation parameter
11.9083 !Undercoordination parameter
13.3822 !Undercoordination parameter
0.0000 !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)
5.0891 !Valency angle conjugation parameter
3.4807 !Overcoordination parameter
9.1739 !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)
0.2807 !Valency angle conjugation parameter
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4 ! Nr of atoms; cov.r; valency;a.m;Rvdw;Evdw;gammaEEM;cov.r2;#
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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 1.3646 4.0000 12.0000 1.9823 0.1749 0.8712 1.2394 4.0000
9.4606 2.1346 4.0000 31.0823 79.5548 5.7254 6.9235 0.0000
1.2611 0.0000 200.7713 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 63.2739 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 6.5561 58.4859 9.2294 1.6620 0.1882 0.9745 0.0000
-3.5965 2.5000 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000
N 1.2388 3.0000 14.0000 1.9324 0.1376 0.8922 1.1650 5.0000
10.0667 7.8431 4.0000 32.4758 100.0000 6.7424 6.2435 2.0000
1.0589 7.3542 131.6593 1.7889 3.0032 2.7652 0.9745 0.0000
-4.0959 2.0047 1.0183 4.0000 2.8793 0.0000 0.0000 0.0000
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10 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6
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pbe2;pbo3;pbo4;n.u.;pbo1;pbo2;ovcorr
1 1 142.2067 113.7374 66.5758 0.1668 -1.1231 1.0000 44.0187 0.4319
0.0830 -0.2086 8.6394 1.0000 -0.0940 6.6753 1.0000 0.0000
1 2 163.7782 0.0000 0.0000 -0.4525 0.0000 1.0000 6.0000 0.5956
12.1068 1.0000 0.0000 1.0000 -0.0097 8.6352 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 3 167.2167 114.1224 81.3938 -0.5005 -0.2883 1.0000 18.6939 0.4977
1.2418 -0.2763 7.0279 1.0000 -0.1626 4.6449 0.0000 0.0000
3 3 98.8742 158.1100 40.0000 0.1389 -0.1442 1.0000 25.0595 0.4995
0.8169 -0.2716 7.8369 1.0000 -0.1064 6.5523 1.0000 0.0000
1 4 130.0685 158.5881 70.9892 0.0060 -0.1875 1.0000 35.0000 0.3618
0.0115 -0.3456 7.0651 1.0000 -0.1415 5.1668 1.0000 0.0000
3 4 107.8111 182.8827 40.0000 0.5261 -0.1944 1.0000 35.0000 0.2000
0.8345 -0.3263 7.0000 1.0000 -0.1106 6.0520 1.0000 0.0000
4 4 156.5641 77.2208 167.3656 0.1363 -0.1440 1.0000 12.0000 0.5393
0.0570 -0.1873 10.5092 1.0000 -0.0844 4.9761 1.0000 0.0000
2 3 215.7763 0.0000 0.0000 -0.5428 0.0000 1.0000 6.0000 1.6190
4.7086 1.0000 0.0000 1.0000 -0.0665 5.1983 0.0000 0.0000
2 4 223.8889 0.0000 0.0000 -0.3923 0.0000 1.0000 6.0000 0.4579
10.4022 1.0000 0.0000 1.0000 -0.0661 6.0356 0.0000 0.0000
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6 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2
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1 2 0.0410 1.7521 10.3075 1.0334 -1.0000 -1.0000
2 3 0.0393 1.7873 10.5574 0.8775 -1.0000 -1.0000
2 4 0.0495 1.7155 10.5841 1.0011 -1.0000 -1.0000
1 3 0.1146 1.9102 9.6844 1.3551 1.1219 1.1321
1 4 0.1460 1.7657 9.9620 1.3434 1.1803 1.1130
3 4 0.0994 1.8754 10.2664 1.2725 1.1046 0.9429
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41 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2
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1 1 1 73.9461 32.5133 0.9462 0.0000 0.1780 10.5736 1.0400
1 1 2 70.6814 14.3470 5.3791 0.0000 0.0058 0.0000 1.0400
2 1 2 76.7511 14.4234 3.3613 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 58.3933 11.1817 4.0095 0.0000 0.5040 10.0000 1.0683
3 1 3 79.1659 45.0000 1.3710 0.0000 0.5040 0.0000 1.0683
1 1 4 58.5570 22.9823 1.7699 0.0000 0.5040 10.0000 1.0683
3 1 4 71.8297 32.0036 2.8362 0.0000 0.5040 0.0000 1.0683
4 1 4 88.9289 17.8225 0.6509 0.0000 0.5040 0.0000 1.0683
2 1 3 52.2377 11.7910 7.4347 0.0000 0.8817 0.0000 1.0400
2 1 4 66.7848 20.0781 3.2493 0.0000 0.8817 0.0000 1.0400
1 2 4 0.0000 0.0019 6.3000 0.0000 0.0000 0.0000 1.0400
1 3 1 89.3429 44.3536 0.6873 0.0000 0.8209 0.0000 1.0422
1 3 3 80.9125 45.0000 0.2688 0.0000 0.8209 0.0000 1.0422
1 3 4 76.2335 9.0759 6.1320 0.0000 0.8209 0.0000 1.0422
3 3 3 87.8004 20.3951 2.0002 -10.0000 0.8209 0.0000 1.0422
3 3 4 86.3737 23.8196 1.9027 0.0000 0.8209 0.0000 1.0422
4 3 4 69.4285 44.7630 2.1367 0.0000 0.8209 0.0000 1.0422
1 3 2 76.9669 41.5636 0.7950 0.0000 0.4420 0.0000 1.0400
2 3 3 77.0499 5.6157 7.5000 0.0000 0.4420 0.0000 1.0400
2 3 4 77.1454 45.0000 1.9924 0.0000 0.4420 0.0000 1.0400
2 3 2 80.0246 12.7196 4.7459 0.0000 0.2768 0.0000 1.0400
1 4 1 65.3740 8.1740 0.8938 0.0000 1.3684 0.0000 1.0686
1 4 3 89.5500 27.4315 1.4132 0.0000 1.3684 0.0000 1.0686
1 4 4 76.9932 28.8033 1.7703 0.0000 1.3684 0.0000 1.0686
3 4 3 75.3010 32.6234 1.1339 -13.2118 1.3684 0.0000 1.0686
3 4 4 88.3613 45.0000 0.6312 -0.9193 1.3684 0.0000 1.0686
4 4 4 71.8573 34.0804 3.0431 0.0000 1.3684 0.0000 1.0686
1 4 2 90.0000 32.4158 1.0529 0.0000 0.2065 0.0000 1.0445
2 4 3 83.5629 42.8281 1.6511 0.0000 0.2065 0.0000 1.0445
2 4 4 76.0974 15.5545 3.6730 0.0000 0.2065 0.0000 1.0445
2 4 2 53.1308 9.9577 5.2535 0.0000 0.2807 0.0000 3.0000
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
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
2011-01-29 01:38:58 +08:00
17 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n
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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 -0.0020 83.7039 0.5032 -4.4955 -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 0.0002 150.0000 0.0002 -5.1965 0.0000 0.0000 0.0000
0 1 4 0 -0.3338 150.0000 0.4498 -6.6900 -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 1.9343 144.4475 -0.3610 -8.2060 -2.0000 0.0000 0.0000
0 4 4 0 -2.0000 150.0000 -1.5000 -5.3739 -2.0000 0.0000 0.0000
0 1 1 0 0.0930 22.6165 0.0002 -8.9043 -1.0000 0.0000 0.0000
4 1 4 4 -2.0000 10.0000 -1.5000 -9.0000 -2.0000 0.0000 0.0000
1 1 3 3 -0.0002 80.0000 1.5000 -9.0000 -2.0000 0.0000 0.0000
1 3 3 1 0.0002 80.0000 -1.5000 -3.1276 -2.0000 0.0000 0.0000
3 1 3 3 -0.1249 61.1242 1.5000 -9.0000 -2.0000 0.0000 0.0000
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4 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1
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3 2 3 2.0000 -5.0000 2.9784 2.8122
3 2 4 1.8329 -5.0000 2.9784 2.8122
4 2 3 1.2590 -5.0000 2.9784 2.8122
4 2 4 1.7312 -5.0000 2.9784 2.8122
