forked from lijiext/lammps
173 lines
12 KiB
Plaintext
173 lines
12 KiB
Plaintext
DATE: 2012-01-06 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Liu, Liu, Zybin, Sun and Goddard, J Phys Chem A, 115, 11016-11022 (2011) COMMENT: Reactive MD-force field: nitramines (RDX/HMX/TATB/PETN))+lg: L. Liu, Y. Liu, S. V. Zybin, H. Sun and W. A. Goddard, Journal of Physical Chemistry A, 115, 11016-11022 (2011).
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39 ! Number of general parameters
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50.0000 !Overcoordination parameter
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9.4514 !Overcoordination parameter
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29.8953 !Valency angle conjugation parameter
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216.5421 !Triple bond stabilisation parameter
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12.2245 !Triple bond stabilisation parameter
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0.0000 !C2-correction
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1.0701 !Undercoordination parameter
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7.5000 !Triple bond stabilisation parameter
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11.9083 !Undercoordination parameter
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13.3822 !Undercoordination parameter
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-10.9834 !Triple bond stabilization energy
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0.0000 !Lower Taper-radius
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10.0000 !Upper Taper-radius
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2.8793 !Not used
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33.8667 !Valency undercoordination
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3.3976 !Valency angle/lone pair parameter
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1.0563 !Valency angle
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2.0384 !Valency angle parameter
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6.1431 !Not used
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6.9290 !Double bond/angle parameter
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0.0283 !Double bond/angle parameter: overcoord
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0.0570 !Double bond/angle parameter: overcoord
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-2.4837 !Not used
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5.8374 !Torsion/BO parameter
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10.0000 !Torsion overcoordination
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1.8820 !Torsion overcoordination
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-1.2327 !Conjugation 0 (not used)
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2.1861 !Conjugation
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1.5591 !vdWaals shielding
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0.0100 !Cutoff for bond order (*100)
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4.8414 !Valency angle conjugation parameter
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3.5857 !Overcoordination parameter
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38.6472 !Overcoordination parameter
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2.1533 !Valency/lone pair parameter
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0.5000 !Not used
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1.0000 !Scale factor (d) in dispersion
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5.0000 !Molecular energy (not used)
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0.0000 !Molecular energy (not used)
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6.9784 !Valency angle conjugation parameter
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5 ! 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.
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cov r3;Elp;Heat inc.;n.u.;n.u.;n.u.;n.u.
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ov/un;val1;n.u.;val3,vval4
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C 1.3742 4.0000 12.0000 1.9684 0.1723 0.8712 1.2385 4.0000
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8.7696 100.0000 4.0000 31.0823 79.5548 5.7254 6.9235 0.0000
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1.2104 0.0000 183.8108 5.7419 33.3951 11.9957 0.8563 0.0000
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-2.8983 4.7820 1.0564 4.0000 2.9663 1.6737 0.1421 14.0707
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0.0001 1.9255
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H 0.6867 1.0000 1.0080 1.3525 0.0616 0.8910 -0.1000 1.0000
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9.1506 100.0000 1.0000 0.0000 121.1250 3.8446 10.0839 1.0000
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-0.1000 0.0000 58.4369 3.8461 3.2540 1.0000 1.0698 0.0000
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-15.7683 2.1504 1.0338 1.0000 2.8793 1.2669 0.0139 12.4538
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0.0001 1.4430
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O 1.3142 2.0000 15.9990 1.9741 0.0880 0.8712 1.1139 6.0000
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9.9926 100.0000 4.0000 29.5271 116.0768 8.5000 7.1412 2.0000
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0.9909 14.7235 69.2921 9.1371 1.6258 0.1863 0.9745 0.0000
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-3.5965 2.5000 1.0493 4.0000 2.9225 1.7221 0.1670 13.9991
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623.8417 1.7500
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N 1.2456 3.0000 14.0000 2.0437 0.1035 0.8712 1.1911 5.0000
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9.8823 100.0000 4.0000 32.4758 100.0000 6.8453 6.8349 2.0000
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1.0636 0.0276 127.9672 2.2169 2.8632 2.4419 0.9745 0.0000
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-4.0959 2.0047 1.0183 4.0000 2.8793 1.5967 0.1649 13.9888
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1240.001 1.8300
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S 1.9647 2.0000 32.0600 2.0783 0.2176 1.0336 1.5386 6.0000
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9.9676 5.0812 4.0000 35.1648 112.1416 6.5000 8.2545 2.0000
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1.4703 9.4922 70.0338 8.5146 28.0801 8.5010 0.9745 0.0000
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-10.0773 2.7466 1.0338 6.2998 2.8793 1.8000 0.0000 14.0000
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180.0000 2.0783
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10 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6
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pbe2;pbo3;pbo4;Etrip;pbo1;pbo2;ovcorr
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1 1 141.9346 113.4487 67.6027 0.1554 -0.3045 1.0000 30.4515 0.4283
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0.0801 -0.2113 8.5395 1.0000 -0.0933 6.6967 1.0000 0.0000
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1 2 163.6889 0.0000 0.0000 -0.4525 0.0000 1.0000 6.0000 0.5921
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12.1053 1.0000 0.0000 1.0000 -0.0097 8.6351 0.0000 0.0000
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2 2 169.8421 0.0000 0.0000 -0.3591 0.0000 1.0000 6.0000 0.7503
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9.3119 1.0000 0.0000 1.0000 -0.0169 5.9406 0.0000 0.0000
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1 3 159.7219 116.8921 77.9315 -0.4324 -0.1742 1.0000 15.0019 0.5160
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1.2934 -0.3079 7.0252 1.0000 -0.1543 4.5116 0.0000 0.0000
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3 3 108.9631 158.3501 42.0558 0.1226 -0.1324 1.0000 28.5716 0.2545
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1.0000 -0.2656 8.6489 1.0000 -0.1000 6.8482 1.0000 0.0000
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1 4 128.9104 171.2945 100.5836 -0.1306 -0.4948 1.0000 26.7458 0.4489
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0.3746 -0.3549 7.0000 1.0000 -0.1248 4.9232 1.0000 0.0000
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3 4 85.0402 118.8680 75.7263 0.7080 -0.1062 1.0000 16.6913 0.2407
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0.3535 -0.1906 8.4054 1.0000 -0.1154 5.6575 1.0000 0.0000
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4 4 160.6599 73.3721 154.2849 -0.7107 -0.1462 1.0000 12.0000 0.6826
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0.9330 -0.1434 10.6712 1.0000 -0.0890 4.6486 1.0000 0.0000
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2 3 219.7016 0.0000 0.0000 -0.6643 0.0000 1.0000 6.0000 0.9854
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5.1146 1.0000 0.0000 1.0000 -0.0532 5.1189 0.0000 0.0000
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2 4 208.0443 0.0000 0.0000 -0.3923 0.0000 1.0000 6.0000 0.3221
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10.5505 1.0000 0.0000 1.0000 -0.0690 6.2949 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 0.0464 1.8296 9.9214 1.0029 -1.0000 -1.0000 0.0000
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2 3 0.0403 1.6913 10.4801 0.8774 -1.0000 -1.0000 0.0000
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2 4 0.0524 1.7325 10.1306 0.9982 -1.0000 -1.0000 294.9500
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1 3 0.1028 1.9277 9.1521 1.3399 1.1104 1.1609 631.8500
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1 4 0.2070 1.7366 9.5916 1.2960 1.2008 1.1262 650.0000
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3 4 0.0491 1.7025 10.6101 1.3036 1.1276 1.0173 880.0000
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41 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2
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1 1 1 74.0317 32.2712 0.9501 0.0000 0.1780 10.5736 1.0400
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1 1 2 70.6558 14.3658 5.3224 0.0000 0.0058 0.0000 1.0400
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2 1 2 76.7339 14.4217 3.3631 0.0000 0.0127 0.0000 1.0400
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1 2 2 0.0000 0.0000 6.0000 0.0000 0.0000 0.0000 1.0400
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1 2 1 0.0000 3.4110 7.7350 0.0000 0.0000 0.0000 1.0400
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2 2 2 0.0000 27.9213 5.8635 0.0000 0.0000 0.0000 1.0400
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1 1 3 65.1700 8.0170 7.5000 0.0000 0.2028 10.0000 1.0400
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3 1 3 71.7582 26.7070 6.0466 0.0000 0.2000 0.0000 1.8525
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1 1 4 65.4228 43.9870 1.5602 0.0000 0.2000 10.0000 1.8525
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3 1 4 73.7046 23.8131 3.9811 0.0000 0.2000 0.0000 1.8525
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4 1 4 65.6602 40.5852 1.8122 0.0000 0.2000 0.0000 1.8525
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2 1 3 56.4426 17.6020 5.3044 0.0000 0.9699 0.0000 1.1272
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2 1 4 71.0777 9.1462 3.4142 0.0000 0.9110 0.0000 1.0400
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1 2 4 0.0000 0.0019 6.3000 0.0000 0.0000 0.0000 1.0400
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1 3 1 72.1018 38.4720 1.3926 0.0000 0.4785 0.0000 1.2984
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1 3 3 89.9987 44.9806 0.5818 0.0000 0.7472 0.0000 1.2639
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1 3 4 70.3281 12.9371 7.5000 0.0000 0.7472 0.0000 1.2639
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3 3 3 84.2807 24.1938 2.1695 -10.0000 0.7472 0.0000 1.2639
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3 3 4 84.2585 44.1039 0.9185 0.0000 0.7472 0.0000 1.2639
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4 3 4 74.2312 25.7005 4.3943 0.0000 0.7472 0.0000 1.2639
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1 3 2 89.0416 36.9460 0.4569 0.0000 2.7636 0.0000 2.0494
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2 3 3 81.1709 4.2886 6.5904 0.0000 3.0000 0.0000 1.2618
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2 3 4 75.9203 44.9675 0.8889 0.0000 3.0000 0.0000 1.2618
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2 3 2 82.2020 12.7165 3.9296 0.0000 0.2765 0.0000 1.0470
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1 4 1 68.3788 18.3716 1.8893 0.0000 2.4132 0.0000 1.3993
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1 4 3 86.5585 37.6814 1.1611 0.0000 1.7325 0.0000 1.0440
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1 4 4 74.4818 12.0954 7.5000 0.0000 1.7325 0.0000 1.0440
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3 4 3 78.5850 44.3389 1.3239 -26.2246 1.7325 40.0000 1.0440
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3 4 4 77.6245 32.0866 1.8889 -0.9193 1.7325 0.0000 1.0440
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4 4 4 66.4718 15.9087 7.5000 0.0000 1.7325 0.0000 1.0440
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1 4 2 90.0000 33.6636 1.1051 0.0000 0.2638 0.0000 1.1376
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2 4 3 83.8493 44.9000 1.3580 0.0000 0.5355 0.0000 2.5279
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2 4 4 78.7452 24.2010 3.7481 0.0000 0.5355 0.0000 2.5279
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2 4 2 55.8679 14.2331 2.9225 0.0000 0.2000 0.0000 2.9932
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1 2 3 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
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1 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
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3 2 3 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
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3 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
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4 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
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2 2 3 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
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2 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
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25 ! 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
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1 1 1 2 0.0000 63.3484 0.2210 -8.8401 -1.8081 0.0000 0.0000
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2 1 1 2 0.0000 45.2741 0.4171 -6.9800 -1.2359 0.0000 0.0000
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0 1 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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0 2 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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0 1 3 0 1.7254 86.0769 0.3440 -4.2330 -2.0000 0.0000 0.0000
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0 2 3 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000
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0 3 3 0 1.2314 116.5137 0.5599 -4.1412 0.0000 0.0000 0.0000
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0 1 4 0 -1.3258 149.8644 0.4790 -7.1541 -2.0000 0.0000 0.0000
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0 2 4 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000
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0 3 4 0 1.3168 57.0732 0.2679 -4.1516 -2.0000 0.0000 0.0000
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0 4 4 0 2.0000 75.3685 -0.7852 -9.0000 -2.0000 0.0000 0.0000
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0 1 1 0 0.0930 18.6070 -1.3191 -9.0000 -1.0000 0.0000 0.0000
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4 1 4 4 -2.0000 20.6655 -1.5000 -9.0000 -2.0000 0.0000 0.0000
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1 1 3 3 1.2707 21.6200 1.5000 -9.0000 -2.0000 0.0000 0.0000
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1 3 3 1 -1.8804 79.9255 -1.5000 -4.1940 -2.0000 0.0000 0.0000
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3 1 3 3 -2.0000 22.5092 1.5000 -8.9500 -2.0000 0.0000 0.0000
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1 4 4 3 0.1040 70.1152 0.5284 -3.5026 -2.0000 0.0000 0.0000
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1 1 3 4 1.2181 119.6186 -1.5000 -7.0635 -2.0000 0.0000 0.0000
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2 1 3 4 -2.0000 156.6604 1.1004 -7.3729 -2.0000 0.0000 0.0000
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1 3 4 3 2.0000 96.6281 -1.5000 -3.8076 -2.0000 0.0000 0.0000
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1 1 4 2 -2.0000 147.2445 -1.5000 -7.0142 -2.0000 0.0000 0.0000
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1 1 4 3 -2.0000 47.8326 -1.5000 -9.0000 -2.0000 0.0000 0.0000
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2 3 4 3 -0.2997 152.9040 -1.5000 -4.4564 -2.0000 0.0000 0.0000
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2 4 4 3 0.1040 70.1152 0.5284 -3.5026 -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 2.1845 -2.3549 3.0582 19.1627
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3 2 4 1.6658 -3.8907 3.0582 19.1627
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4 2 3 1.8738 -3.5421 3.0582 19.1627
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4 2 4 1.8075 -4.1846 3.0582 19.1627
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