diff --git a/tools/msi2lmp/biosym_frc_files/clayff.frc b/tools/msi2lmp/biosym_frc_files/clayff.frc new file mode 100644 index 0000000000..bdc9c2c004 --- /dev/null +++ b/tools/msi2lmp/biosym_frc_files/clayff.frc @@ -0,0 +1,154 @@ +!CLAYFF forcefield + +#atom_types cvff + +!Ver Ref Type Mass Element Connections Comment +!---- --- ---- ---------- ------- ----------------------------------------- + 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 + + +#equivalence cvff + +> Equivalence table for any variant of cvff + +! Equivalences +! ----------------------------------------- +!Ver Ref Type NonB Bond Angle Torsion OOP +!---- --- ---- ---- ---- ----- ------- ---- + 1.0 1 h h h h h h + + + +#auto_equivalence cvff_auto + +! Equivalences +! ----------------------------------------- +!Ver Ref Type NonB Bond Bond Angle Angle Torsion Torsion OOP OOP +! Inct End atom Apex atom End Atoms Center Atoms End Atom Center Atom +!---- --- ---- ---- ------ ---- ---------- --------- --------- ----------- -------- ----------- + 2.0 18 h h h h_ h_ h_ h_ h_ h_ h_ + + + +#hbond_definition cvff + + +#morse_bond cvff + +> E = D * (1 - exp(-ALPHA*(R - R0)))^2 + +!Ver Ref I J R0 D ALPHA +!---- --- ---- ---- ------- -------- ------- + 2.3 23 no o- 1.2178 140.2486 2.0000 + + + +#quadratic_bond cvff + +> E = K2 * (R - R0)^2 + +!Ver Ref I J R0 K2 +!---- --- ---- ---- ------- -------- + 2.1 28 oh ho 1.0000 553.9350 + 2.1 28 ohs ho 1.0000 553.9350 + + +#quadratic_angle cvff + +> E = K2 * (Theta - Theta0)^2 + +!Ver Ref I J K Theta0 K2 +!---- --- ---- ---- ---- -------- ------- + 2.3 23 cp cp c' 120.0000 34.6799 + + + +#torsion_1 cvff_auto + +> E = Kphi * [ 1 + cos(n*Phi - Phi0) ] + +!Ver Ref I J K L Kphi n Phi0 +!---- --- ---- ---- ---- ---- ------- ------ ------- + 2.0 18 * c_ n3n_ * 0.0500 3 0. + + + +#out_of_plane cvff_auto + +> E = Kchi * [ 1 + cos(n*Chi - Chi0) ] + +!Ver Ref I J K L Kchi n Chi0 +!---- --- ---- ---- ---- ---- ------- ------ ------- + 2.0 18 * c'_ * * 10.0000 2 180.0000 + + +#nonbond(12-6) cvff + +@type A-B +@combination geometric + +> E = Aij/r^12 - Bij/r^6 +> where Aij = sqrt( Ai * Aj ) +> Bij = sqrt( Bi * Bj ) + +!Ver Ref I A B +!---- --- ---- ----------- ----------- + 1.0 1 st 12.3645 0.00954 + 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 cao 17814.73 0.5987 + 1.0 1 feo 702.54 0.0504 + 1.0 1 lio 112.01 0.0201 + 1.0 1 ob 629358.0000 625.50000 + 1.0 1 obss 629358.0000 625.50000 + 1.0 1 obts 629358.0000 625.50000 + 1.0 1 obos 629358.0000 625.50000 + 1.0 1 ohs 629358.0000 625.50000 + 1.0 1 oh 629358.0000 625.50000 + 1.0 1 oh- 629358.0000 625.50000 + 1.0 1 o* 629358.0000 625.50000 + 1.0 1 ho 0.00000001 0.00000 + 1.0 1 h* 0.00000001 0.00000 + 1.0 1 Na 14763.1719 87.65132 + 1.0 1 K 754506.86 549.37 + 1.0 1 Cs 3998193.96 1264.63 + 1.0 1 Ca 125966.6068 224.46969 + 1.0 1 Ba 1799606.56 582.25 + 1.0 1 Mg 1369.00 69.22 + 1.0 1 Sr 1185860.37 688.73 + 1.0 1 Pb 861150.71 638.08 + 1.0 1 Cl 21081006.97 2905.31 + + +#bond_increments cvff + +!Ver Ref I J DeltaIJ DeltaJI +!---- --- ---- ---- ------- ------- + 2.3 23 no o- 0.1684 -0.1684 +