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lammps/test-respa/dual-special/in.respa-hybrid-2-4
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in.respa-hybrid-2-4
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units real
atom_style hybrid sphere dipole molecular
# this is equivalent to special_bonds amber,
# but also compatible with the per-style overrides below.
special_bonds lj 0.0 1.0e-100 0.5 coul 0.0 1.0e-100 0.8333333333333333
pair_style hybrid lj/sf/dipole/sf 12.0 lj/sf/dipole/sf 12.0 &
lj/charmm/coul/long 11.0 12.0
pair_modify mix arithmetic
pair_modify pair lj/sf/dipole/sf 1 special lj/coul 0.0 1.0 1.0
pair_modify pair lj/sf/dipole/sf 2 special lj/coul 0.0 1.0 1.0
kspace_style pppm/cg 1.0e-5
bond_style harmonic
angle_style harmonic
dihedral_style harmonic
read_data data.bnzwbox
# pair_coeffs:
pair_coeff 1 1 lj/charmm/coul/long 0.0860 3.39967 0.0860 3.39967 # AA-AA
pair_coeff 2 2 lj/charmm/coul/long 0.015000 2.59964 0.015000 2.59964 # AA-AA
pair_coeff 3 3 lj/sf/dipole/sf 1 0.550000 3.050000 # CG-CG, this will be propagated with the longer timestep
pair_coeff 1 2 lj/charmm/coul/long 0.0359 2.9997 0.0359 2.9997 # AA-AA
pair_coeff 1 3 lj/sf/dipole/sf 2 0.2175 3.2248 # CG-AA, this will be propagated with the shorter timestep
pair_coeff 2 3 lj/sf/dipole/sf 2 0.0908 2.8248 # CG-AA, this will be propagated with the shorter timestep
# this will set individual per-atom masses - as required by
# atom style sphere - to the same value as the per-type masses.
set type 1 mass 12.011000
set type 2 mass 1.008000
set type 3 mass 40.00
group solute molecule 1
group water molecule > 1
set group solute diameter 0.0
neighbor 2.0 bin
neigh_modify every 1 delay 0 check yes
timestep 8.0
run_style respa 2 4 hybrid 2 1 1
fix integrateSolute solute nve
fix integrateWater water nve/sphere update dipole
fix thermostatWater water langevin 298 298 100 9 omega yes zero yes
fix thermostatSolute solute langevin 298 298 100 9 zero yes
thermo 100
minimize 1.0E-4 1.0E-6 100 1000
run 1000
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