# NOTE: This file was created automatically using: # oplsaa_moltemplate.py "oplsaa_subset.prm" OPLSAA { write_once("Data Masses"){ @atom:80_a 12.011 #CT "Alkane CH3-" 6 partial charge=-0.18 (in hexadecane) @atom:80_b 12.011 #CT "Alkane CH3-" 6 partial charge=-0.18 (in pentane) @atom:81_a 12.011 #CT "Alkane -CH2-" 6 partial charge=-0.12 (in hexadecane) @atom:81_b 12.011 #CT "Alkane -CH2-" 6 partial charge=-0.12 (in pentane) @atom:85 1.008 #HC "Alkane H-C" 1 partial charge=0.06 } #(end of atom masses) write_once("In Settings"){ pair_coeff @atom:80_a @atom:80_a lj/cut/coul/long 0.066 3.5 pair_coeff @atom:80_b @atom:80_b lj/cut/coul/long 0.066 3.5 # same as 80_a pair_coeff @atom:81_a @atom:81_a lj/cut/coul/long 0.066 3.5 pair_coeff @atom:81_b @atom:81_b lj/cut/coul/long 0.066 3.5 # same as 81_a pair_coeff @atom:85 @atom:85 lj/cut/coul/long 0.03 2.5 } #(end of pair coeffs) write_once("In Charges"){ set type @atom:80_a charge -0.18 set type @atom:80_b charge -0.18 set type @atom:81_a charge -0.12 set type @atom:81_b charge -0.12 set type @atom:85 charge 0.06 } #(end of atom charges) write_once("In Settings") { bond_coeff @bond:80-80 harmonic 268.0 1.529 bond_coeff @bond:80-81 harmonic 268.0 1.529 bond_coeff @bond:81-80 harmonic 268.0 1.529 bond_coeff @bond:81-81 harmonic 268.0 1.529 bond_coeff @bond:80-85 harmonic 340.0 1.09 bond_coeff @bond:81-85 harmonic 340.0 1.09 } #(end of bond_coeffs) write_once("Data Bonds By Type") { @bond:80-80 @atom:80_* @atom:80_* @bond:80-81 @atom:80_* @atom:81_* @bond:81-80 @atom:81_* @atom:80_* @bond:81-81 @atom:81_* @atom:81_* @bond:80-85 @atom:80_* @atom:85 @bond:81-85 @atom:81_* @atom:85 } #(end of bonds by type) write_once("Data Angles By Type"){ @angle:80-80-80 @atom:80_* @atom:80_* @atom:80_* @angle:80-80-81 @atom:80_* @atom:80_* @atom:81_* @angle:80-81-80 @atom:80_* @atom:81_* @atom:80_* @angle:80-81-81 @atom:80_* @atom:81_* @atom:81_* @angle:81-80-80 @atom:81_* @atom:80_* @atom:80_* @angle:81-80-81 @atom:81_* @atom:80_* @atom:81_* @angle:81-81-80 @atom:81_* @atom:81_* @atom:80_* @angle:81-81-81 @atom:81_* @atom:81_* @atom:81_* @angle:85-80-85 @atom:85 @atom:80_* @atom:85 @angle:85-81-85 @atom:85 @atom:81_* @atom:85 @angle:80-80-85 @atom:80_* @atom:80_* @atom:85 @angle:80-81-85 @atom:80_* @atom:81_* @atom:85 @angle:81-80-85 @atom:81_* @atom:80_* @atom:85 @angle:81-81-85 @atom:81_* @atom:81_* @atom:85 } #(end of angles by type) write_once("In Settings" ){ angle_coeff @angle:80-80-80 harmonic 58.35 112.7 angle_coeff @angle:80-80-81 harmonic 58.35 112.7 angle_coeff @angle:80-81-80 harmonic 58.35 112.7 angle_coeff @angle:80-81-81 harmonic 58.35 112.7 angle_coeff @angle:81-80-80 harmonic 58.35 112.7 angle_coeff @angle:81-80-81 harmonic 58.35 112.7 angle_coeff @angle:81-81-80 harmonic 58.35 112.7 angle_coeff @angle:81-81-81 harmonic 58.35 112.7 angle_coeff @angle:85-80-85 harmonic 33.0 107.8 angle_coeff @angle:85-81-85 harmonic 33.0 107.8 angle_coeff @angle:80-80-85 harmonic 37.5 110.7 angle_coeff @angle:80-81-85 harmonic 37.5 110.7 angle_coeff @angle:81-80-85 harmonic 37.5 110.7 angle_coeff @angle:81-81-85 harmonic 37.5 110.7 } #(end of angle_coeffs) write_once("Data Dihedrals By Type") { @dihedral:0-80-80-80 @atom:* @atom:80_* @atom:80_* @atom:80_* @dihedral:0-80-80-81 @atom:* @atom:80_* @atom:80_* @atom:81_* @dihedral:0-80-81-80 @atom:* @atom:80_* @atom:81_* @atom:80_* @dihedral:0-80-81-81 @atom:* @atom:80_* @atom:81_* @atom:81_* @dihedral:0-81-80-80 @atom:* @atom:81_* @atom:80_* @atom:80_* @dihedral:0-81-80-81 @atom:* @atom:81_* @atom:80_* @atom:81_* @dihedral:0-81-81-80 @atom:* @atom:81_* @atom:81_* @atom:80_* @dihedral:0-81-81-81 @atom:* @atom:81_* @atom:81_* @atom:81_* @dihedral:80-80-80-80 @atom:80_* @atom:80_* @atom:80_* @atom:80_* @dihedral:80-80-80-81 @atom:80_* @atom:80_* @atom:80_* @atom:81_* @dihedral:80-80-81-80 @atom:80_* @atom:80_* @atom:81_* @atom:80_* @dihedral:80-80-81-81 @atom:80_* @atom:80_* @atom:81_* @atom:81_* @dihedral:80-81-80-80 @atom:80_* @atom:81_* @atom:80_* @atom:80_* @dihedral:80-81-80-81 @atom:80_* @atom:81_* @atom:80_* @atom:81_* @dihedral:80-81-81-80 @atom:80_* @atom:81_* @atom:81_* @atom:80_* @dihedral:80-81-81-81 @atom:80_* @atom:81_* @atom:81_* @atom:81_* @dihedral:81-80-80-80 @atom:81_* @atom:80_* @atom:80_* @atom:80_* @dihedral:81-80-80-81 @atom:81_* @atom:80_* @atom:80_* @atom:81_* @dihedral:81-80-81-80 @atom:81_* @atom:80_* @atom:81_* @atom:80_* @dihedral:81-80-81-81 @atom:81_* @atom:80_* @atom:81_* @atom:81_* @dihedral:81-81-80-80 @atom:81_* @atom:81_* @atom:80_* @atom:80_* @dihedral:81-81-80-81 @atom:81_* @atom:81_* @atom:80_* @atom:81_* @dihedral:81-81-81-80 @atom:81_* @atom:81_* @atom:81_* @atom:80_* @dihedral:81-81-81-81 @atom:81_* @atom:81_* @atom:81_* @atom:81_* @dihedral:80-80-80-85 @atom:80_* @atom:80_* @atom:80_* @atom:85 @dihedral:80-80-81-85 @atom:80_* @atom:80_* @atom:81_* @atom:85 @dihedral:80-81-80-85 @atom:80_* @atom:81_* @atom:80_* @atom:85 @dihedral:80-81-81-85 @atom:80_* @atom:81_* @atom:81_* @atom:85 @dihedral:81-80-80-85 @atom:81_* @atom:80_* @atom:80_* @atom:85 @dihedral:81-80-81-85 @atom:81_* @atom:80_* @atom:81_* @atom:85 @dihedral:81-81-80-85 @atom:81_* @atom:81_* @atom:80_* @atom:85 @dihedral:81-81-81-85 @atom:81_* @atom:81_* @atom:81_* @atom:85 @dihedral:85-80-80-85 @atom:85 @atom:80_* @atom:80_* @atom:85 @dihedral:85-80-81-85 @atom:85 @atom:80_* @atom:81_* @atom:85 @dihedral:85-81-80-85 @atom:85 @atom:81_* @atom:80_* @atom:85 @dihedral:85-81-81-85 @atom:85 @atom:81_* @atom:81_* @atom:85 } #(end of Dihedrals by type) write_once("In Settings") { dihedral_coeff @dihedral:0-80-80-80 opls 1.711 -0.5 0.663 0.0 dihedral_coeff @dihedral:0-80-80-81 opls 1.711 -0.5 0.663 0.0 dihedral_coeff @dihedral:0-80-81-80 opls 1.711 -0.5 0.663 0.0 dihedral_coeff @dihedral:0-80-81-81 opls 1.711 -0.5 0.663 0.0 dihedral_coeff @dihedral:0-81-80-80 opls 1.711 -0.5 0.663 0.0 dihedral_coeff @dihedral:0-81-80-81 opls 1.711 -0.5 0.663 0.0 dihedral_coeff @dihedral:0-81-81-80 opls 1.711 -0.5 0.663 0.0 dihedral_coeff @dihedral:0-81-81-81 opls 1.711 -0.5 0.663 0.0 dihedral_coeff @dihedral:80-80-80-80 opls 1.3 -0.05 0.2 0.0 dihedral_coeff @dihedral:80-80-80-81 opls 1.3 -0.05 0.2 0.0 dihedral_coeff @dihedral:80-80-81-80 opls 1.3 -0.05 0.2 0.0 dihedral_coeff @dihedral:80-80-81-81 opls 1.3 -0.05 0.2 0.0 dihedral_coeff @dihedral:80-81-80-80 opls 1.3 -0.05 0.2 0.0 dihedral_coeff @dihedral:80-81-80-81 opls 1.3 -0.05 0.2 0.0 dihedral_coeff @dihedral:80-81-81-80 opls 1.3 -0.05 0.2 0.0 dihedral_coeff @dihedral:80-81-81-81 opls 1.3 -0.05 0.2 0.0 dihedral_coeff @dihedral:81-80-80-80 opls 1.3 -0.05 0.2 0.0 dihedral_coeff @dihedral:81-80-80-81 opls 1.3 -0.05 0.2 0.0 dihedral_coeff @dihedral:81-80-81-80 opls 1.3 -0.05 0.2 0.0 dihedral_coeff @dihedral:81-80-81-81 opls 1.3 -0.05 0.2 0.0 dihedral_coeff @dihedral:81-81-80-80 opls 1.3 -0.05 0.2 0.0 dihedral_coeff @dihedral:81-81-80-81 opls 1.3 -0.05 0.2 0.0 dihedral_coeff @dihedral:81-81-81-80 opls 1.3 -0.05 0.2 0.0 dihedral_coeff @dihedral:81-81-81-81 opls 1.3 -0.05 0.2 0.0 dihedral_coeff @dihedral:80-80-80-85 opls 0.0 0.0 0.3 0.0 dihedral_coeff @dihedral:80-80-81-85 opls 0.0 0.0 0.3 0.0 dihedral_coeff @dihedral:80-81-80-85 opls 0.0 0.0 0.3 0.0 dihedral_coeff @dihedral:80-81-81-85 opls 0.0 0.0 0.3 0.0 dihedral_coeff @dihedral:81-80-80-85 opls 0.0 0.0 0.3 0.0 dihedral_coeff @dihedral:81-80-81-85 opls 0.0 0.0 0.3 0.0 dihedral_coeff @dihedral:81-81-80-85 opls 0.0 0.0 0.3 0.0 dihedral_coeff @dihedral:81-81-81-85 opls 0.0 0.0 0.3 0.0 dihedral_coeff @dihedral:85-80-80-85 opls 0.0 0.0 0.3 0.0 dihedral_coeff @dihedral:85-80-81-85 opls 0.0 0.0 0.3 0.0 dihedral_coeff @dihedral:85-81-80-85 opls 0.0 0.0 0.3 0.0 dihedral_coeff @dihedral:85-81-81-85 opls 0.0 0.0 0.3 0.0 } #(end of dihedral_coeffs) write_once("In Init") { units real atom_style full bond_style hybrid harmonic angle_style hybrid harmonic dihedral_style hybrid opls improper_style hybrid harmonic pair_style hybrid lj/cut/coul/long 10.0 10.0 pair_modify mix geometric special_bonds lj/coul 0.0 0.0 0.5 kspace_style pppm 0.0001 } #end of init parameters } # OPLSAA