From d7c50255302f705e67df7ef2da0d1c288b9b1c18 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Tue, 31 May 2016 13:58:37 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15068 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- tools/msi2lmp/frc_files/clayff.frc | 61 ++++++++++++++++-------------- 1 file changed, 33 insertions(+), 28 deletions(-) diff --git a/tools/msi2lmp/frc_files/clayff.frc b/tools/msi2lmp/frc_files/clayff.frc index bdc9c2c004..6072bea792 100644 --- a/tools/msi2lmp/frc_files/clayff.frc +++ b/tools/msi2lmp/frc_files/clayff.frc @@ -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