From 3285598d8dab938b7ddb594534235965d9a47df6 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Wed, 30 Oct 2013 15:38:44 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10903 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- tools/msi2lmp/frc_files/pcff.frc | 12 ++++++++++++ 1 file changed, 12 insertions(+) diff --git a/tools/msi2lmp/frc_files/pcff.frc b/tools/msi2lmp/frc_files/pcff.frc index 6ef294eb18..ce24f000cb 100644 --- a/tools/msi2lmp/frc_files/pcff.frc +++ b/tools/msi2lmp/frc_files/pcff.frc @@ -6,6 +6,7 @@ #version pcff.frc 2.2 1-November-94 #version pcff.frc 3.0 1-March-95 #version pcff.frc 3.1 1-April-96 +#version pcff.frc 4.0 8-October-13 #define cff91 @@ -1596,6 +1597,7 @@ 2.0 2 o_ o_ 1.2080 833.6868 2.0 2 o_ op_ 1.2430 350.7720 2.0 2 o_ p_ 1.6100 245.2000 + 4.0 13 o p 1.6100 245.2000 2.0 2 o_ s'_ 1.6330 286.7584 2.0 2 o_ s3e_ 1.6930 288.0848 2.0 2 o_ s4e_ 1.6930 288.0848 @@ -1764,6 +1766,7 @@ 1.0 1 np np 1.3121 513.0111 -873.6366 1634.3437 2.1 8 nz nz 1.0977 1652.4000 0.0000 0.0000 3.1 12 o p= 1.6090 333.0981 -726.6232 924.6198 + 4.0 13 o p 1.6100 245.2000 0.0000 0.0000 2.1 8 o= o= 1.2074 847.4400 0.0000 0.0000 2.1 8 o= s' 1.4308 743.7600 0.0000 0.0000 3.0 10 oas sz 1.5923 392.6680 -1004.4800 3452.8601 @@ -2027,6 +2030,7 @@ 2.0 2 * op_ * 108.0000 75.0000 2.0 2 *1 op_ si_ 106.0000 27.5000 2.0 2 * p_ * 109.5000 45.0000 + 4.0 13 o p o 109.5000 45.0000 2.0 2 *1 p_ si_ 109.5000 30.0000 2.0 2 *2 p_ h_ 109.5000 45.0000 2.0 2 *3 p_ f_ 109.5000 45.0000 @@ -2391,6 +2395,7 @@ 3.1 12 n= p= n= 112.8000 90.5233 -20.8007 -19.6019 3.1 12 n= p= o 120.2153 99.9233 -32.0927 -22.8209 3.1 12 o p= o 95.5000 87.7686 -4.5699 -17.8523 + 4.0 13 o p o 109.0000 45.0000 0.0000 0.0000 1.0 1 c s c 97.5000 57.6938 -5.0559 -11.8206 1.0 1 c s h 96.8479 56.7336 14.2713 0.0000 1.0 1 c s s 100.3000 57.2900 -6.5301 -11.8204 @@ -3578,6 +3583,7 @@ 1.0 4 cz oz h 9.8230 1.0 4 cz oz ho2 6.9326 3.1 12 h p= h 20.0000 + 4.0 13 o p o 0.0000 1.0 1 c s c -22.3144 1.0 1 c s h -0.5700 1.0 1 c s s -3.6612 @@ -3892,6 +3898,7 @@ 2.0 5 c oz cz 32.4816 53.5920 2.0 5 cp oz cz 39.1599 64.3958 2.0 5 cz oz ho2 41.3971 19.6376 + 4.0 13 o p o 0.0000 1.0 1 c s c -13.0015 1.0 1 c s h 10.7325 5.1221 1.0 1 c s s -5.3481 13.1766 @@ -4195,6 +4202,7 @@ 3.0 10 osh sz oss osh 72.4464 3.0 10 osh sz oss oss 116.6570 3.0 10 oss sz oss oss 9.0179 + 4.0 13 o p o o 0.0000 #end_bond-torsion_3 cff91 @@ -5578,4 +5586,8 @@ parameters for metals were added @Date 12-October-95 added 2-pyridinol; added polyphosphazene +#reference 13 +@Author LAMMPS Mailing List +@Date 8-October-13 +added hydroxy-apatite related parameters #end