diff --git a/tools/msi2lmp/frc_files/clayff.frc b/tools/msi2lmp/frc_files/clayff.frc index bdc9c2c00..6072bea79 100644 --- a/tools/msi2lmp/frc_files/clayff.frc +++ b/tools/msi2lmp/frc_files/clayff.frc @@ -1,154 +1,159 @@ !CLAYFF forcefield #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 > 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 o* h* 1.0000 553.9350 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 + 1.0 1 h* o* h* 109.4700 45.7530 #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 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 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