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lammps/test-user-omp/bench_dipole/forcefield.elba
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forcefield.elba
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pair_style lj/sf/dipole/sf 12
special_bonds lj/coul 0.0 1.0 1.0
bond_style harmonic
angle_style hybrid cosine/squared dipole
# type mass [grams/mol]
mass 1 40.000 # water
mass 2 90.000 # choline
mass 3 90.000 # phosphate
mass 4 62.000 # glycerol
mass 5 62.000 # ester
mass 6 42.000 # tail
# LJ coeffs: iType jType epsilon_ij [kcal/mol] sigma_ij [angstrom]
pair_coeff 1 1 0.466 3.000 # water-water
pair_coeff 1 2 0.585 4.100 # water-choline
pair_coeff 1 3 1.054 4.100 # water-phosphate
pair_coeff 1 4 0.574 3.800 # water-glycerol
pair_coeff 1 5 0.765 3.800 # water-ester
pair_coeff 1 6 0.447 3.750 # water-tail
pair_coeff 2 2 1.434 5.200 # choline-choline
pair_coeff 2 3 1.434 5.200 # choline-phosphate
pair_coeff 2 4 1.171 4.900 # choline-glycerol
pair_coeff 2 5 1.171 4.900 # choline-ester
pair_coeff 2 6 1.095 4.850 # choline-tail
pair_coeff 3 3 1.434 5.200 # phosphate-phosphate
pair_coeff 3 4 1.171 4.900 # phosphate-glycerol
pair_coeff 3 5 1.171 4.900 # phosphate-ester
pair_coeff 3 6 1.095 4.850 # phosphate-tail
pair_coeff 4 4 0.956 4.600 # glycerol-glycerol
pair_coeff 4 5 0.956 4.600 # glycerol-ester
pair_coeff 4 6 0.894 4.550 # glycerol-tail
pair_coeff 5 5 0.956 4.600 # ester-ester
pair_coeff 5 6 0.894 4.550 # ester-tail
pair_coeff 6 6 0.837 4.500 # tail-tail
# harmonic bond coeffs: K [kcal/(mol*angstrom^2)] r0 [angstrom]
bond_coeff 1 1.506 4.680 # choline--phosphate
bond_coeff 2 1.506 4.410 # phosphate--glycerol
bond_coeff 3 1.506 4.140 # glycerol--ester
bond_coeff 4 1.506 4.095 # ester--tail
bond_coeff 5 1.506 4.050 # tail--tail
# angle coeffs: K [kcal/mol] theta0 [degrees]
angle_coeff 1 cosine/squared 3.5851 115.00 # choline-phosphate-glycerol
angle_coeff 2 cosine/squared 3.5851 160.00 # phosphate-glycerol-ester
angle_coeff 3 cosine/squared 3.5851 180.00 # gly-est-tail, tail-tail-tail (sat)
angle_coeff 4 cosine/squared 3.5851 120.00 # tail-tail-tail (unsat)
# dipole angle coeffs: K [kcal/mol] gamma0 [degrees]
angle_coeff 5 dipole 1.195 0.000 # glyDipole-phosphate, estDipole-tail
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