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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10903 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp 2013-10-30 15:38:44 +00:00
parent 5ec1f8057e
commit 3285598d8d
1 changed files with 12 additions and 0 deletions
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12
tools/msi2lmp/frc_files/pcff.frc
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@ -6,6 +6,7 @@
#version pcff.frc 2.2 1-November-94 #version pcff.frc 2.2 1-November-94
#version pcff.frc 3.0 1-March-95 #version pcff.frc 3.0 1-March-95
#version pcff.frc 3.1 1-April-96 #version pcff.frc 3.1 1-April-96
#version pcff.frc 4.0 8-October-13
#define cff91 #define cff91
@ -1596,6 +1597,7 @@
2.0 2 o_ o_ 1.2080 833.6868 2.0 2 o_ o_ 1.2080 833.6868
2.0 2 o_ op_ 1.2430 350.7720 2.0 2 o_ op_ 1.2430 350.7720
2.0 2 o_ p_ 1.6100 245.2000 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_ s'_ 1.6330 286.7584
2.0 2 o_ s3e_ 1.6930 288.0848 2.0 2 o_ s3e_ 1.6930 288.0848
2.0 2 o_ s4e_ 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 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 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 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= o= 1.2074 847.4400 0.0000 0.0000
2.1 8 o= s' 1.4308 743.7600 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 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 * op_ * 108.0000 75.0000
2.0 2 *1 op_ si_ 106.0000 27.5000 2.0 2 *1 op_ si_ 106.0000 27.5000
2.0 2 * p_ * 109.5000 45.0000 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 *1 p_ si_ 109.5000 30.0000
2.0 2 *2 p_ h_ 109.5000 45.0000 2.0 2 *2 p_ h_ 109.5000 45.0000
2.0 2 *3 p_ f_ 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= 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 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 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 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 h 96.8479 56.7336 14.2713 0.0000
1.0 1 c s s 100.3000 57.2900 -6.5301 -11.8204 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 h 9.8230
1.0 4 cz oz ho2 6.9326 1.0 4 cz oz ho2 6.9326
3.1 12 h p= h 20.0000 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 c -22.3144
1.0 1 c s h -0.5700 1.0 1 c s h -0.5700
1.0 1 c s s -3.6612 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 c oz cz 32.4816 53.5920
2.0 5 cp oz cz 39.1599 64.3958 2.0 5 cp oz cz 39.1599 64.3958
2.0 5 cz oz ho2 41.3971 19.6376 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 c -13.0015
1.0 1 c s h 10.7325 5.1221 1.0 1 c s h 10.7325 5.1221
1.0 1 c s s -5.3481 13.1766 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 osh 72.4464
3.0 10 osh sz oss oss 116.6570 3.0 10 osh sz oss oss 116.6570
3.0 10 oss sz oss oss 9.0179 3.0 10 oss sz oss oss 9.0179
4.0 13 o p o o 0.0000
#end_bond-torsion_3 cff91 #end_bond-torsion_3 cff91
@ -5578,4 +5586,8 @@ parameters for metals were added
@Date 12-October-95 @Date 12-October-95
added 2-pyridinol; added polyphosphazene added 2-pyridinol; added polyphosphazene
#reference 13
@Author LAMMPS Mailing List
@Date 8-October-13
added hydroxy-apatite related parameters
#end #end