!BIOSYM forcefield 1 ! This is a modified version of msi2lmp for use specifically wtih the ! OPLS force field. No out-of-plane or cross-terms are included. ! Atom types from SPC water and CLAYFF are also included. #atom_types cvff > Masses from CRC 1973/74 pages B-250. !Ver Ref Type Mass Element Connections Comment !---- --- ---- ---------- ------- ----------------------------------------- 1.0 1 HC 1.007970 H 1 H, RH, alkanes 1.0 1 HO 1.007970 H 1 H(O), ROH 1.0 1 HS 1.007970 H 1 H(S), RSH 1.0 1 HM 1.007970 H 1 H(C), CH3OH 1.0 1 CT 12.011150 C 4 Aliphatic C 1.0 1 OH 15.999400 O 2 O, ROH 1.0 1 SH 32.064000 S 2 S, RSH 1.0 1 S 32.064000 S 2 S, RSR 1.0 1 CG 12.011150 C 1 Graphite C 1.0 1 CL 35.453000 Cl 1 Cl, RCl X.X X CC 12.011150 C 3 Carbonate ion C, AMBER X.X X OC 15.035060 O 1 Carbonate ion O, AMBER #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 #quadratic_bond cvff > E = K2 * (R - R0)^2 !Ver Ref I J R0 K2 !---- --- ---- ---- ------- -------- 2.3 23 CT CT 1.529 268.0 2.3 23 CT HC 1.09 340.0 2.3 23 CT OH 1.410 320.0 2.3 23 CT SH 1.810 222.0 1.0 1 HO OH 0.96 553.0 1.0 1 HS SH 1.336 274.0 1.0 1 CT S 1.810 222.0 1.0 1 CT CL 1.781 245.0 X.X X CC OC 1.21 648.0 #quadratic_angle cvff > E = K2 * (Theta - Theta0)^2 !Ver Ref I J K Theta0 K2 !---- --- ---- ---- ---- -------- ------- 2.3 23 CT CT CT 112.7 58.35 2.3 23 CT CT HC 110.7 37.50 2.3 23 CT CT OH 109.5 50.00 2.3 23 HC CT HC 107.8 33.00 2.3 23 CT OH HO 108.5 55.00 2.3 23 HC CT OH 109.5 35.00 1.0 1 CT CT SH 108.6 50.00 1.0 1 CT SH HS 96.0 44.00 1.0 1 HC CT SH 109.5 35.00 1.0 1 CT CT S 114.7 50.00 1.0 1 CT S CT 98.9 62.00 1.0 1 HC CT S 109.5 35.00 1.0 1 CT CT CL 109.8 69.0 1.0 1 HC CT CL 107.6 51.0 X.X X OC CC OC 127.0 79.1 #bond-bond cvff > E = K(b,b') * (R - R0) * (R' - R0') !Ver Ref I J K K(b,b') !---- --- ---- ---- ---- ------- 1.0 1 c o c' 0.0000 #bond-angle cvff > E = K * (R - R0) * (Theta - Theta0) !Ver Ref I J K K(b,theta) K(b',theta) !---- --- ---- ---- ---- ---------- ----------- 1.0 1 c o c' 57.0000 57.0000 #torsion_1 opls > E = 0.5*K1*[1 + cos(Phi)] + 0.5*K2*[1 + cos(2*Phi)] + 0.5*K3*[1 + cos(3*Phi)] + 0.5*K4*[1 + cos(4*Phi)] !Ver Ref I J K L K1 K2 K3 K4 !---- --- ---- ---- ---- ---- ------- ------ ------ ----- X.X XX HC CT CT HC 0.0 0.0 0.318 0.0 X.X XX HC CT CT CT 0.0 0.0 0.366 0.0 X.X XX CT CT CT CT 1.740 -0.157 0.279 0.0 X.X XX HC CT OH HO 0.0 0.0 0.450 0.0 X.X XX CT CT OH HO -0.356 -0.174 0.492 0.0 X.X XX HC CT CT OH 0.0 0.0 0.468 0.0 X.X XX CT CT CT OH 1.711 -0.500 0.663 0.0 X.X XX HC CT SH HS 0.0 0.0 0.451 0.0 X.X XX CT CT SH HS -0.759 -0.282 0.603 0.0 X.X XX HC CT CT SH 0.0 0.0 0.452 0.0 X.X XX CT CT CT SH 1.876 0.0 0.0 0.0 X.X XX HC CT CT S 0.0 0.0 0.452 0.0 X.X XX CT CT S CT 0.925 -0.576 0.677 0.0 X.X XX HC CT S CT 0.0 0.0 0.647 0.0 X.X XX S CT CT CL 0.0 0.0 0.452 0.0 X.X XX CL CT CT CL 0.250 -0.250 0.0 0.0 X.X XX HC CT CT CL 0.0 0.0 0.400 0.0 #angle-angle-torsion_1 cvff > E = K * (Theta - Theta0) * (Theta' - Theta0') * cos(Phi) !Ver Ref I J K L K(Ang,Ang,Tor) !---- --- ---- ---- ---- ---- -------------- 1.0 1 * c c * -10.5000 #out_of_plane cvff > E = Kchi * [ 1 + cos(n*Chi - Chi0) ] !Ver Ref I J K L Kchi n Chi0 !---- --- ---- ---- ---- ---- ------- ------ ------- 2.3 0 hn n c c' 10.0 2 180.0 X.X X OC CC OC OC 1.1 2 180.0 #out_of_plane-out_of_plane cvff > E = Koo * Chi * Chi' !Ver Ref I J K L Koo !---- --- ---- ---- ---- ---- ------- 1.0 1 c c' n o' 0.0100 #angle-angle cvff > E = K * (Theta - Theta0) * (Theta' - Theta0') ! J' I' K' !Ver Ref I J K K !---- --- ---- ---- ---- ---- ------- 1.0 1 c c c c -7.9000 #morse_bond cvff_auto > E = D * (1 - exp(-ALPHA*(R - R0)))^2 !Ver Ref I J R0 D ALPHA !---- --- ---- ---- ------- -------- ------- 2.0 18 c3m_ c3m_ 1.5100 88.0000 1.9150 #quadratic_bond cvff_auto > E = K2 * (R - R0)^2 !Ver Ref I J R0 K2 !---- --- ---- ---- ------- -------- 2.0 18 c3m_ c3m_ 1.5100 322.7158 #quadratic_angle cvff_auto > E = K2 * (Theta - Theta0)^2 !Ver Ref I J K Theta0 K2 !---- --- ---- ---- ---- -------- ------- 2.0 18 c3m_ c3m_ c3m_ 60.0000 46.0000 #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 HC 7152.557 29.297 1.0 1 HO 0.0 0.0 1.0 1 HS 0.0 0.0 1.8 14 HM 7152.557 29.297 1.0 1 CT 892114.214 485.302 1.0 1 OH 578580.831 627.244 2.3 25 SH 4006270.2 2001.567 2.3 25 S 4006270.2 2001.567 1.0 1 CG 531140.879 343.824 1.0 1 CL 2863704.82 1853.765299 X.X X CC 819971.66216 531.10286 XX X OC 379876.39852 564.88598 #bond_increments cvff !Ver Ref I J DeltaIJ DeltaJI !---- --- ---- ---- ------- ------- 2.3 23 no o- 0.1684 -0.1684