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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15068 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp 2016-05-31 13:58:37 +00:00
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commit d7c5025530
1 changed files with 33 additions and 28 deletions
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tools/msi2lmp/frc_files/clayff.frc
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@ -2,34 +2,36 @@
#atom_types cvff
!Ver Ref Type Mass Element Connections Comment
!Ver Ref Type Mass Element Connections Description and charge
!---- --- ---- ---------- ------- -----------------------------------------
1.0 1 st 28.08550 Si 4
1.0 1 ao 26.98154 Al 6
1.0 1 at 26.98154 Al 4
1.0 1 mgo 24.30500 Mg 6
1.0 1 cao 40.08000 Ca 6
1.0 1 feo 55.84700 Fe 6
1.0 1 lio 6.941000 Li 6
1.0 1 ob 15.99940 O 2
1.0 1 obss 15.99940 O 3
1.0 1 obts 15.99940 O 2
1.0 1 obos 15.99940 O 2
1.0 1 ohs 15.99940 O 2
1.0 1 oh 15.99940 O 2
1.0 1 oh- 15.99940 O 1
1.0 1 o* 15.99940 O 2
1.0 1 ho 1.007970 H 1
1.0 1 h* 1.007970 H 1
1.0 1 Na 22.99000 Na 0
1.0 1 K 39.10 K 0
1.0 1 Cs 132.9100 Cs 0
1.0 1 Ca 40.07980 Ca 0
1.0 1 Ba 137.3300 Ba 0
1.0 1 Mg 24.3050 Mg 0
1.0 1 Sr 87.6200 Sr 0
1.0 1 Pb 207.2000 Pb 0
1.0 1 Cl 35.45300 Cl 0
1.0 1 st 28.08550 Si 4 tetrahedral silicon 2.1
1.0 1 ao 26.98154 Al 6 octahedral aluminum 1.575
1.0 1 at 26.98154 Al 4 tetrahedral aluminum 1.575
1.0 1 mgo 24.30500 Mg 6 octahedral magnesium 1.36
1.0 1 mgh 24.30500 Mg 6 hydroxide magnesium 1.05
1.0 1 cao 40.08000 Ca 6 octahedral calcium 1.36
1.0 1 cah 40.08000 Ca 6 hydroxide calcium 1.05
1.0 1 feo 55.84700 Fe 6 octahedral iron 1.575
1.0 1 lio 6.941000 Li 6 octahedral lithium 0.525
1.0 1 ob 15.99940 O 2 bridging oxygen -1.05
1.0 1 obss 15.99940 O 3 oxygen double sub. -1.2996
1.0 1 obts 15.99940 O 2 oxygen tet. sub. -1.1688
1.0 1 obos 15.99940 O 2 oxygen oct. sub. -1.1808
1.0 1 ohs 15.99940 O 2 hydroxyl O sub. -1.0808
1.0 1 oh 15.99940 O 2 hydroxyl O -0.95
1.0 1 oh- 15.99940 O 1 hydroxide O
1.0 1 o* 15.99940 O 2 spc water O -0.82
1.0 1 ho 1.007970 H 1 hydroxyl H 0.425
1.0 1 h* 1.007970 H 1 spc water H 0.41
1.0 1 Na 22.99000 Na 0 sodium ion 1.0
1.0 1 K 39.10 K 0 potassium ion 1.0
1.0 1 Cs 132.9100 Cs 0 cesium ion 1.0
1.0 1 Ca 40.07980 Ca 0 calcium ion 2.0
1.0 1 Ba 137.3300 Ba 0 barium ion 2.0
1.0 1 Mg 24.3050 Mg 0 magnesium ion 2.0
1.0 1 Sr 87.6200 Sr 0 strontium ion 2.0
1.0 1 Pb 207.2000 Pb 0 lead ion 2.0
1.0 1 Cl 35.45300 Cl 0 chloride ion -1.0
#equivalence cvff
@ -74,6 +76,7 @@
!Ver Ref I J R0 K2
!---- --- ---- ---- ------- --------
2.1 28 o* h* 1.0000 553.9350
2.1 28 oh ho 1.0000 553.9350
2.1 28 ohs ho 1.0000 553.9350
@ -84,7 +87,7 @@
!Ver Ref I J K Theta0 K2
!---- --- ---- ---- ---- -------- -------
2.3 23 cp cp c' 120.0000 34.6799
1.0 1 h* o* h* 109.4700 45.7530
@ -122,7 +125,9 @@
1.0 1 ao 196.1446 0.03230
1.0 1 at 12.3645 0.00954
1.0 1 mgo 1636.3265 0.07688
1.0 1 mgh 1636.3265 0.07688
1.0 1 cao 17814.73 0.5987
1.0 1 cah 17624.076 0.595
1.0 1 feo 702.54 0.0504
1.0 1 lio 112.01 0.0201
1.0 1 ob 629358.0000 625.50000