forked from lijiext/lammps
238 lines
8.1 KiB
Plaintext
238 lines
8.1 KiB
Plaintext
!BIOSYM forcefield 1
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! This is a modified version of msi2lmp for use specifically wtih the
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! OPLS force field. No out-of-plane or cross-terms are included.
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! Atom types from SPC water and CLAYFF are also included.
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#atom_types cvff
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> Masses from CRC 1973/74 pages B-250.
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!Ver Ref Type Mass Element Connections Comment
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!---- --- ---- ---------- ------- -----------------------------------------
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1.0 1 HC 1.007970 H 1 H, RH, alkanes
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1.0 1 HO 1.007970 H 1 H(O), ROH
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1.0 1 HS 1.007970 H 1 H(S), RSH
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1.0 1 HM 1.007970 H 1 H(C), CH3OH
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1.0 1 CT 12.011150 C 4 Aliphatic C
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1.0 1 OH 15.999400 O 2 O, ROH
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1.0 1 SH 32.064000 S 2 S, RSH
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1.0 1 S 32.064000 S 2 S, RSR
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1.0 1 CG 12.011150 C 1 Graphite C
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1.0 1 CL 35.453000 Cl 1 Cl, RCl
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X.X X CC 12.011150 C 3 Carbonate ion C, AMBER
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X.X X OC 15.035060 O 1 Carbonate ion O, AMBER
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#equivalence cvff
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> Equivalence table for any variant of cvff
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! Equivalences
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! -----------------------------------------
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!Ver Ref Type NonB Bond Angle Torsion OOP
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!---- --- ---- ---- ---- ----- ------- ----
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1.0 1 h h h h h h
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#quadratic_bond cvff
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> E = K2 * (R - R0)^2
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!Ver Ref I J R0 K2
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!---- --- ---- ---- ------- --------
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2.3 23 CT CT 1.529 268.0
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2.3 23 CT HC 1.09 340.0
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2.3 23 CT OH 1.410 320.0
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2.3 23 CT SH 1.810 222.0
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1.0 1 HO OH 0.96 553.0
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1.0 1 HS SH 1.336 274.0
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1.0 1 CT S 1.810 222.0
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1.0 1 CT CL 1.781 245.0
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X.X X CC OC 1.21 648.0
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#quadratic_angle cvff
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> E = K2 * (Theta - Theta0)^2
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!Ver Ref I J K Theta0 K2
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!---- --- ---- ---- ---- -------- -------
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2.3 23 CT CT CT 112.7 58.35
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2.3 23 CT CT HC 110.7 37.50
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2.3 23 CT CT OH 109.5 50.00
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2.3 23 HC CT HC 107.8 33.00
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2.3 23 CT OH HO 108.5 55.00
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2.3 23 HC CT OH 109.5 35.00
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1.0 1 CT CT SH 108.6 50.00
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1.0 1 CT SH HS 96.0 44.00
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1.0 1 HC CT SH 109.5 35.00
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1.0 1 CT CT S 114.7 50.00
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1.0 1 CT S CT 98.9 62.00
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1.0 1 HC CT S 109.5 35.00
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1.0 1 CT CT CL 109.8 69.0
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1.0 1 HC CT CL 107.6 51.0
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X.X X OC CC OC 127.0 79.1
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#bond-bond cvff
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> E = K(b,b') * (R - R0) * (R' - R0')
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!Ver Ref I J K K(b,b')
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!---- --- ---- ---- ---- -------
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1.0 1 c o c' 0.0000
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#bond-angle cvff
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> E = K * (R - R0) * (Theta - Theta0)
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!Ver Ref I J K K(b,theta) K(b',theta)
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!---- --- ---- ---- ---- ---------- -----------
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1.0 1 c o c' 57.0000 57.0000
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#torsion_1 opls
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> 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)]
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!Ver Ref I J K L K1 K2 K3 K4
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!---- --- ---- ---- ---- ---- ------- ------ ------ -----
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X.X XX HC CT CT HC 0.0 0.0 0.318 0.0
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X.X XX HC CT CT CT 0.0 0.0 0.366 0.0
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X.X XX CT CT CT CT 1.740 -0.157 0.279 0.0
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X.X XX HC CT OH HO 0.0 0.0 0.450 0.0
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X.X XX CT CT OH HO -0.356 -0.174 0.492 0.0
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X.X XX HC CT CT OH 0.0 0.0 0.468 0.0
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X.X XX CT CT CT OH 1.711 -0.500 0.663 0.0
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X.X XX HC CT SH HS 0.0 0.0 0.451 0.0
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X.X XX CT CT SH HS -0.759 -0.282 0.603 0.0
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X.X XX HC CT CT SH 0.0 0.0 0.452 0.0
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X.X XX CT CT CT SH 1.876 0.0 0.0 0.0
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X.X XX HC CT CT S 0.0 0.0 0.452 0.0
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X.X XX CT CT S CT 0.925 -0.576 0.677 0.0
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X.X XX HC CT S CT 0.0 0.0 0.647 0.0
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X.X XX S CT CT CL 0.0 0.0 0.452 0.0
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X.X XX CL CT CT CL 0.250 -0.250 0.0 0.0
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X.X XX HC CT CT CL 0.0 0.0 0.400 0.0
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#angle-angle-torsion_1 cvff
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> E = K * (Theta - Theta0) * (Theta' - Theta0') * cos(Phi)
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!Ver Ref I J K L K(Ang,Ang,Tor)
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!---- --- ---- ---- ---- ---- --------------
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1.0 1 * c c * -10.5000
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#out_of_plane cvff
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> E = Kchi * [ 1 + cos(n*Chi - Chi0) ]
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!Ver Ref I J K L Kchi n Chi0
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!---- --- ---- ---- ---- ---- ------- ------ -------
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2.3 0 hn n c c' 10.0 2 180.0
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X.X X OC CC OC OC 1.1 2 180.0
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#out_of_plane-out_of_plane cvff
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> E = Koo * Chi * Chi'
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!Ver Ref I J K L Koo
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!---- --- ---- ---- ---- ---- -------
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1.0 1 c c' n o' 0.0100
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#angle-angle cvff
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> E = K * (Theta - Theta0) * (Theta' - Theta0')
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! J' I' K'
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!Ver Ref I J K K
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!---- --- ---- ---- ---- ---- -------
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1.0 1 c c c c -7.9000
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#morse_bond cvff_auto
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> E = D * (1 - exp(-ALPHA*(R - R0)))^2
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!Ver Ref I J R0 D ALPHA
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!---- --- ---- ---- ------- -------- -------
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2.0 18 c3m_ c3m_ 1.5100 88.0000 1.9150
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#quadratic_bond cvff_auto
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> E = K2 * (R - R0)^2
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!Ver Ref I J R0 K2
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!---- --- ---- ---- ------- --------
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2.0 18 c3m_ c3m_ 1.5100 322.7158
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#quadratic_angle cvff_auto
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> E = K2 * (Theta - Theta0)^2
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!Ver Ref I J K Theta0 K2
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!---- --- ---- ---- ---- -------- -------
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2.0 18 c3m_ c3m_ c3m_ 60.0000 46.0000
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#torsion_1 cvff_auto
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> E = Kphi * [ 1 + cos(n*Phi - Phi0) ]
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!Ver Ref I J K L Kphi n Phi0
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!---- --- ---- ---- ---- ---- ------- ------ -------
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2.0 18 * c_ n3n_ * 0.0500 3 0.
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#out_of_plane cvff_auto
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> E = Kchi * [ 1 + cos(n*Chi - Chi0) ]
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!Ver Ref I J K L Kchi n Chi0
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!---- --- ---- ---- ---- ---- ------- ------ -------
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2.0 18 * c'_ * * 10.0000 2 180.0000
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#nonbond(12-6) cvff
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@type A-B
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@combination geometric
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> E = Aij/r^12 - Bij/r^6
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> where Aij = sqrt( Ai * Aj )
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> Bij = sqrt( Bi * Bj )
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!Ver Ref I A B
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!---- --- ---- ----------- -----------
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1.0 1 HC 7152.557 29.297
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1.0 1 HO 0.0 0.0
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1.0 1 HS 0.0 0.0
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1.8 14 HM 7152.557 29.297
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1.0 1 CT 892114.214 485.302
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1.0 1 OH 578580.831 627.244
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2.3 25 SH 4006270.2 2001.567
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2.3 25 S 4006270.2 2001.567
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1.0 1 CG 531140.879 343.824
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1.0 1 CL 2863704.82 1853.765299
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X.X X CC 819971.66216 531.10286
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XX X OC 379876.39852 564.88598
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#bond_increments cvff
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!Ver Ref I J DeltaIJ DeltaJI
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!---- --- ---- ---- ------- -------
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2.3 23 no o- 0.1684 -0.1684
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