forked from lijiext/lammps
Removed Si from this file
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3429 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
athomps
parent
2faa0f4c72
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@ -39,7 +39,7 @@ Reactive MD-force field [Strachan et al, JCP 122 054502 (2005).]
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5.0000 !Molecular energy (not used)
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0.0000 !Molecular energy (not used)
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3.6942 !Valency angle conjugation parameter
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6 ! Nr of atoms; cov.r; valency;a.m;Rvdw;Evdw;gammaEEM;cov.r2;#
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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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@ -63,11 +63,7 @@ Reactive MD-force field [Strachan et al, JCP 122 054502 (2005).]
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9.9575 4.9055 4.0000 52.9998 112.1416 6.5000 8.2545 2.0000
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1.4601 9.7177 -2.3700 5.7487 23.2859 12.7147 0.9745 0.0000
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-11.0000 2.7466 1.0338 4.0000 2.8793 0.0000 0.0000 0.0000
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Si 2.0276 4.0000 28.0600 2.2042 0.1322 0.8218 1.5758 4.0000
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11.9413 2.0618 4.0000 11.8211 136.4845 1.8038 7.3852 0.0000
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-1.0000 0.0000 -2.3700 6.4918 8.5961 0.2368 0.8563 0.0000
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-3.8112 3.1873 1.0338 4.0000 2.5791 0.0000 0.0000 0.0000
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18 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6
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15 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6
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pbe2;pbo3;pbo4;n.u.;pbo1;pbo2;ovcorr
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1 1 145.4070 103.0681 73.7841 0.2176 -0.7816 1.0000 28.4167 0.3217
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0.1111 -0.1940 8.6733 1.0000 -0.0994 5.9724 1.0000 0.0000
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@ -99,22 +95,14 @@ Reactive MD-force field [Strachan et al, JCP 122 054502 (2005).]
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0.3296 -0.3153 9.1227 1.0000 -0.1805 5.6864 1.0000 0.0000
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5 5 96.1871 93.7006 68.6860 0.0955 -0.4781 1.0000 17.8574 0.6000
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0.2723 -0.2373 9.7875 1.0000 -0.0950 6.4757 1.0000 0.0000
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6 6 109.1904 70.8314 30.0000 0.2765 -0.3000 1.0000 16.0000 0.1583
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0.2804 -0.1994 8.1117 1.0000 -0.0675 8.2993 0.0000 0.0000
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2 6 137.1002 0.0000 0.0000 -0.1902 0.0000 1.0000 6.0000 0.4256
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17.7186 1.0000 0.0000 1.0000 -0.0377 6.4281 0.0000 0.0000
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3 6 191.1743 52.0733 43.3991 -0.2584 -0.3000 1.0000 36.0000 0.8764
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1.0248 -0.3658 4.2151 1.0000 -0.5004 4.2605 1.0000 0.0000
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8 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2
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6 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2
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1 2 0.0455 1.7218 10.4236 1.0379 -1.0000 -1.0000
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2 3 0.0469 1.9185 10.3707 0.9406 -1.0000 -1.0000
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2 4 0.0999 1.8372 9.6539 0.9692 -1.0000 -1.0000
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1 3 0.1186 1.9820 9.5927 1.2936 1.1203 1.0805
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1 4 0.1486 1.8922 9.7989 1.3746 1.2091 1.1427
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3 4 0.1051 2.0060 10.0691 1.3307 1.1034 1.0060
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2 6 0.0470 1.6738 11.6877 1.1931 -1.0000 -1.0000
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3 6 0.1263 1.8163 10.6833 1.6266 1.2052 -1.0000
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62 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2
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50 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2
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1 1 1 70.0265 13.6338 2.1884 0.0000 0.1676 26.3587 1.0400
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1 1 2 69.7786 10.3544 8.4326 0.0000 0.1153 0.0000 1.0400
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2 1 2 74.6020 11.8629 2.9294 0.0000 0.1367 0.0000 1.0400
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@ -164,20 +152,8 @@ Reactive MD-force field [Strachan et al, JCP 122 054502 (2005).]
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1 5 5 85.3644 36.9951 2.0903 0.1463 0.0559 0.0000 1.0400
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2 5 2 93.1959 36.9951 2.0903 0.0000 0.0000 0.0000 1.0400
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2 5 5 84.3331 36.9951 2.0903 0.0000 0.0000 0.0000 1.0400
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6 6 6 69.3456 21.7361 1.4283 0.0000 -0.2101 0.0000 1.3241
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2 6 6 75.6168 21.5317 1.0435 0.0000 2.5179 0.0000 1.0400
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2 6 2 78.3939 20.9772 0.8630 0.0000 2.8421 0.0000 1.0400
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3 6 6 70.3016 15.4081 1.3267 0.0000 2.1459 0.0000 1.0400
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2 6 3 73.8232 16.6592 3.7425 0.0000 0.8613 0.0000 1.0400
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3 6 3 90.0344 7.7656 1.7264 0.0000 0.7689 0.0000 1.0400
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6 3 6 22.1715 3.6615 0.3160 0.0000 4.1125 0.0000 1.0400
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2 3 6 83.7634 5.6693 2.7780 0.0000 1.6982 0.0000 1.0400
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3 3 6 73.4663 25.0761 0.9143 0.0000 2.2466 0.0000 1.0400
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2 2 6 0.0000 47.1300 6.0000 0.0000 1.6371 0.0000 1.0400
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6 2 6 0.0000 31.5209 6.0000 0.0000 1.6371 0.0000 1.0400
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3 2 6 0.0000 31.0427 4.5625 0.0000 1.6371 0.0000 1.0400
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2 2 5 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
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20 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n
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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 23.2168 0.1811 -4.6220 -1.9387 0.0000 0.0000
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1 1 1 2 0.0000 45.7984 0.3590 -5.7106 -2.9459 0.0000 0.0000
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2 1 1 2 0.0000 44.6445 0.3486 -5.1725 -0.8717 0.0000 0.0000
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@ -195,9 +171,6 @@ Reactive MD-force field [Strachan et al, JCP 122 054502 (2005).]
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0 1 5 0 3.3423 30.3435 0.0365 -2.7171 0.0000 0.0000 0.0000
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0 5 5 0 -0.0555 -42.7738 0.1515 -2.2056 0.0000 0.0000 0.0000
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0 2 5 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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0 6 6 0 0.0000 0.0000 0.1200 -2.4426 0.0000 0.0000 0.0000
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0 2 6 0 0.0000 0.0000 0.1200 -2.4847 0.0000 0.0000 0.0000
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0 3 6 0 0.0000 0.0000 0.1200 -2.4703 0.0000 0.0000 0.0000
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9 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1
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3 2 3 2.0431 -6.6813 3.5000 1.7295
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3 2 4 1.6740 -10.9581 3.5000 1.7295
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