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input-for-unwrapped.lammps
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input-for-unwrapped.lammps
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# This LAMMPS input script simulates a water ethanol mixture with salt
# Written by Simon Gravelle (https://simongravelle.github.io/)
# Find more scripts here: https://github.com/simongravelle/lammps-input-files
# LAMMPS tutorials for beginners: https://lammpstutorials.github.io/
units real
atom_style full
bond_style harmonic
angle_style harmonic
dihedral_style opls
boundary p p p
pair_style lj/cut/tip4p/long 3 4 1 1 0.105 12.0
kspace_style pppm/tip4p 1.0e-5
special_bonds lj 0.0 0.0 1.0 coul 0.0 0.0 1.0
pair_modify mix arithmetic
read_data water-ethanol.data
include parm.lammps
group nacl type 1:2
group water type 3:4
group ethnl type 5:10
reset_atoms image all
dump mydmp all custom 10 dump.lammpstrj id type xu yu zu
thermo 10
fix myshk all shake 1.0e-5 200 0 b 1 a 1
fix mynpt all npt temp 300 300 100 iso 1 1 1000
run 200