OPLSAA { write_once("Data Masses"){ @atom:85 12.011 #CM "Alkene H2-C=" 6 partial charge=-0.23 @atom:86 1.008 #HC "Alkene H-C=" 1 partial charge=0.115 @atom:87 12.011 #CA "Aromatic C" 6 partial charge=-0.115 @atom:88 1.008 #HA "Aromatic H-C" 1 partial charge=0.115 } #(end of atom masses) write_once("In Settings"){ pair_coeff @atom:85 @atom:85 lj/cut/coul/long 0.076 3.55 pair_coeff @atom:86 @atom:86 lj/cut/coul/long 0.03 2.42 pair_coeff @atom:87 @atom:87 lj/cut/coul/long 0.07 3.55 pair_coeff @atom:88 @atom:88 lj/cut/coul/long 0.03 2.42 } #(end of pair coeffs) write_once("In Charges"){ set type @atom:85 charge -0.23 set type @atom:86 charge 0.115 set type @atom:87 charge -0.115 set type @atom:88 charge 0.115 } #(end of atom charges) write_once("In Settings") { bond_coeff @bond:86-85 harmonic 170.0 1.08 bond_coeff @bond:85-85 harmonic 274.5 1.34 bond_coeff @bond:85-87 harmonic 213.5 1.433 bond_coeff @bond:87-87 harmonic 234.5 1.4 bond_coeff @bond:87-88 harmonic 183.5 1.08 } #(end of bond_coeffs) write_once("Data Bonds By Type") { @bond:86-85 @atom:86 @atom:85 @bond:85-85 @atom:85 @atom:85 @bond:85-87 @atom:85 @atom:87 @bond:87-87 @atom:87 @atom:87 @bond:87-88 @atom:87 @atom:88 } #(end of bonds by type) write_once("Data Angles By Type"){ @angle:86-85-86 @atom:86 @atom:85 @atom:86 @angle:86-85-85 @atom:86 @atom:85 @atom:85 @angle:86-85-87 @atom:86 @atom:85 @atom:87 @angle:85-85-87 @atom:85 @atom:85 @atom:87 @angle:85-87-87 @atom:85 @atom:87 @atom:87 @angle:87-87-87 @atom:87 @atom:87 @atom:87 @angle:87-87-88 @atom:87 @atom:87 @atom:88 } #(end of angles by type) write_once("In Settings" ){ angle_coeff @angle:86-85-86 harmonic 17.5 117.0 angle_coeff @angle:86-85-85 harmonic 17.5 120.0 angle_coeff @angle:86-85-87 harmonic 17.5 123.3 angle_coeff @angle:85-85-87 harmonic 42.5 117.0 angle_coeff @angle:85-87-87 harmonic 35.0 124.0 angle_coeff @angle:87-87-87 harmonic 31.5 120.0 angle_coeff @angle:87-87-88 harmonic 17.5 120.0 } #(end of angle_coeffs) write_once("Data Dihedrals By Type") { @dihedral:85-86-85-86 @atom:85 @atom:86 @atom:85 @atom:86 @dihedral:0-85-85-0 @atom:* @atom:85 @atom:85 @atom:* @dihedral:86-85-85-86 @atom:86 @atom:85 @atom:85 @atom:86 @dihedral:86-85-85-87 @atom:86 @atom:85 @atom:85 @atom:87 @dihedral:86-85-87-87 @atom:86 @atom:85 @atom:87 @atom:87 @dihedral:85-85-87-87 @atom:85 @atom:85 @atom:87 @atom:87 @dihedral:0-87-87-0 @atom:* @atom:87 @atom:87 @atom:* @dihedral:0-87-87-87 @atom:* @atom:87 @atom:87 @atom:87 @dihedral:0-87-87-88 @atom:* @atom:87 @atom:87 @atom:88 @dihedral:85-87-87-88 @atom:85 @atom:87 @atom:87 @atom:88 @dihedral:87-87-87-87 @atom:87 @atom:87 @atom:87 @atom:87 @dihedral:87-87-87-88 @atom:87 @atom:87 @atom:87 @atom:88 @dihedral:88-87-87-88 @atom:88 @atom:87 @atom:87 @atom:88 } #(end of Dihedrals by type) write_once("In Settings") { dihedral_coeff @dihedral:85-86-85-86 opls 0.0 -8.0 0.0 0.0 dihedral_coeff @dihedral:0-85-85-0 opls 0.0 14.0 0.0 0.0 dihedral_coeff @dihedral:86-85-85-86 opls 0.0 14.0 0.0 0.0 dihedral_coeff @dihedral:86-85-85-87 opls 0.0 14.0 0.0 0.0 dihedral_coeff @dihedral:86-85-87-87 opls 0.0 0.0 -0.372 0.0 dihedral_coeff @dihedral:85-85-87-87 opls 1.241 3.353 -0.286 0.0 dihedral_coeff @dihedral:0-87-87-0 opls 0.0 7.25 0.0 0.0 dihedral_coeff @dihedral:0-87-87-87 opls 0.0 7.25 0.0 0.0 dihedral_coeff @dihedral:0-87-87-88 opls 0.0 7.25 0.0 0.0 dihedral_coeff @dihedral:85-87-87-88 opls 0.0 7.25 0.0 0.0 dihedral_coeff @dihedral:87-87-87-87 opls 0.0 7.25 0.0 0.0 dihedral_coeff @dihedral:87-87-87-88 opls 0.0 7.25 0.0 0.0 dihedral_coeff @dihedral:88-87-87-88 opls 0.0 7.25 0.0 0.0 } #(end of dihedral_coeffs) write_once("Data Impropers By Type") { @improper:85-0-0-0 @atom:85 @atom:* @atom:* @atom:* @improper:87-0-0-0 @atom:87 @atom:* @atom:* @atom:* } #(end of impropers by type) write_once("In Settings") { improper_coeff @improper:85-0-0-0 harmonic 15.0 0 improper_coeff @improper:87-0-0-0 harmonic 2.5 0 } #(end of improp_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 arithmetic special_bonds lj 0.0 0.0 0.5 kspace_style pppm 0.0001 } #end of init parameters } # OPLSAA