From 1894ba057c7054bb469a54989c1d38bef751e11b Mon Sep 17 00:00:00 2001
From: athomps <athomps@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 18 Nov 2009 15:18:37 +0000
Subject: [PATCH] Removed Si from this file
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3429 f3b2605a-c512-4ea7-a41b-209d697bcdaa
---
potentials/ffield.reax | 37 +++++--------------------------------
1 file changed, 5 insertions(+), 32 deletions(-)
diff --git a/potentials/ffield.reax b/potentials/ffield.reax
index cdd52ce3fa..737c3c1ccf 100644
--- a/potentials/ffield.reax
+++ b/potentials/ffield.reax
@@ -39,7 +39,7 @@ Reactive MD-force field [Strachan et al, JCP 122 054502 (2005).]
5.0000 !Molecular energy (not used)
0.0000 !Molecular energy (not used)
3.6942 !Valency angle conjugation parameter
- 6 ! Nr of atoms; cov.r; valency;a.m;Rvdw;Evdw;gammaEEM;cov.r2;#
+ 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
@@ -63,11 +63,7 @@ Reactive MD-force field [Strachan et al, JCP 122 054502 (2005).]
9.9575 4.9055 4.0000 52.9998 112.1416 6.5000 8.2545 2.0000
1.4601 9.7177 -2.3700 5.7487 23.2859 12.7147 0.9745 0.0000
-11.0000 2.7466 1.0338 4.0000 2.8793 0.0000 0.0000 0.0000
- Si 2.0276 4.0000 28.0600 2.2042 0.1322 0.8218 1.5758 4.0000
- 11.9413 2.0618 4.0000 11.8211 136.4845 1.8038 7.3852 0.0000
- -1.0000 0.0000 -2.3700 6.4918 8.5961 0.2368 0.8563 0.0000
- -3.8112 3.1873 1.0338 4.0000 2.5791 0.0000 0.0000 0.0000
- 18 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6
+ 15 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6
pbe2;pbo3;pbo4;n.u.;pbo1;pbo2;ovcorr
1 1 145.4070 103.0681 73.7841 0.2176 -0.7816 1.0000 28.4167 0.3217
0.1111 -0.1940 8.6733 1.0000 -0.0994 5.9724 1.0000 0.0000
@@ -99,22 +95,14 @@ Reactive MD-force field [Strachan et al, JCP 122 054502 (2005).]
0.3296 -0.3153 9.1227 1.0000 -0.1805 5.6864 1.0000 0.0000
5 5 96.1871 93.7006 68.6860 0.0955 -0.4781 1.0000 17.8574 0.6000
0.2723 -0.2373 9.7875 1.0000 -0.0950 6.4757 1.0000 0.0000
- 6 6 109.1904 70.8314 30.0000 0.2765 -0.3000 1.0000 16.0000 0.1583
- 0.2804 -0.1994 8.1117 1.0000 -0.0675 8.2993 0.0000 0.0000
- 2 6 137.1002 0.0000 0.0000 -0.1902 0.0000 1.0000 6.0000 0.4256
- 17.7186 1.0000 0.0000 1.0000 -0.0377 6.4281 0.0000 0.0000
- 3 6 191.1743 52.0733 43.3991 -0.2584 -0.3000 1.0000 36.0000 0.8764
- 1.0248 -0.3658 4.2151 1.0000 -0.5004 4.2605 1.0000 0.0000
- 8 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2
+ 6 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2
1 2 0.0455 1.7218 10.4236 1.0379 -1.0000 -1.0000
2 3 0.0469 1.9185 10.3707 0.9406 -1.0000 -1.0000
2 4 0.0999 1.8372 9.6539 0.9692 -1.0000 -1.0000
1 3 0.1186 1.9820 9.5927 1.2936 1.1203 1.0805
1 4 0.1486 1.8922 9.7989 1.3746 1.2091 1.1427
3 4 0.1051 2.0060 10.0691 1.3307 1.1034 1.0060
- 2 6 0.0470 1.6738 11.6877 1.1931 -1.0000 -1.0000
- 3 6 0.1263 1.8163 10.6833 1.6266 1.2052 -1.0000
- 62 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2
+ 50 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2
1 1 1 70.0265 13.6338 2.1884 0.0000 0.1676 26.3587 1.0400
1 1 2 69.7786 10.3544 8.4326 0.0000 0.1153 0.0000 1.0400
2 1 2 74.6020 11.8629 2.9294 0.0000 0.1367 0.0000 1.0400
@@ -164,20 +152,8 @@ Reactive MD-force field [Strachan et al, JCP 122 054502 (2005).]
1 5 5 85.3644 36.9951 2.0903 0.1463 0.0559 0.0000 1.0400
2 5 2 93.1959 36.9951 2.0903 0.0000 0.0000 0.0000 1.0400
2 5 5 84.3331 36.9951 2.0903 0.0000 0.0000 0.0000 1.0400
- 6 6 6 69.3456 21.7361 1.4283 0.0000 -0.2101 0.0000 1.3241
- 2 6 6 75.6168 21.5317 1.0435 0.0000 2.5179 0.0000 1.0400
- 2 6 2 78.3939 20.9772 0.8630 0.0000 2.8421 0.0000 1.0400
- 3 6 6 70.3016 15.4081 1.3267 0.0000 2.1459 0.0000 1.0400
- 2 6 3 73.8232 16.6592 3.7425 0.0000 0.8613 0.0000 1.0400
- 3 6 3 90.0344 7.7656 1.7264 0.0000 0.7689 0.0000 1.0400
- 6 3 6 22.1715 3.6615 0.3160 0.0000 4.1125 0.0000 1.0400
- 2 3 6 83.7634 5.6693 2.7780 0.0000 1.6982 0.0000 1.0400
- 3 3 6 73.4663 25.0761 0.9143 0.0000 2.2466 0.0000 1.0400
- 2 2 6 0.0000 47.1300 6.0000 0.0000 1.6371 0.0000 1.0400
- 6 2 6 0.0000 31.5209 6.0000 0.0000 1.6371 0.0000 1.0400
- 3 2 6 0.0000 31.0427 4.5625 0.0000 1.6371 0.0000 1.0400
2 2 5 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
- 20 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n
+ 17 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n
1 1 1 1 0.0000 23.2168 0.1811 -4.6220 -1.9387 0.0000 0.0000
1 1 1 2 0.0000 45.7984 0.3590 -5.7106 -2.9459 0.0000 0.0000
2 1 1 2 0.0000 44.6445 0.3486 -5.1725 -0.8717 0.0000 0.0000
@@ -195,9 +171,6 @@ Reactive MD-force field [Strachan et al, JCP 122 054502 (2005).]
0 1 5 0 3.3423 30.3435 0.0365 -2.7171 0.0000 0.0000 0.0000
0 5 5 0 -0.0555 -42.7738 0.1515 -2.2056 0.0000 0.0000 0.0000
0 2 5 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
- 0 6 6 0 0.0000 0.0000 0.1200 -2.4426 0.0000 0.0000 0.0000
- 0 2 6 0 0.0000 0.0000 0.1200 -2.4847 0.0000 0.0000 0.0000
- 0 3 6 0 0.0000 0.0000 0.1200 -2.4703 0.0000 0.0000 0.0000
9 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1
3 2 3 2.0431 -6.6813 3.5000 1.7295
3 2 4 1.6740 -10.9581 3.5000 1.7295
--
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