1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155
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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).
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
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 1.3646 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
10 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6
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
6 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2
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
41 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2
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
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 -0.0020 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
4 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1
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
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