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leelasd/test.input

Created September 30, 2017 16:47
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LAMMPS Single Point Energy
Raw
test.input
units real
atom_style full
dimension 3
boundary p p p
bond_style harmonic
angle_style harmonic
dihedral_style opls
improper_style cvff
special_bonds lj/coul 0.0 0.0 0.5
pair_style lj/cut/coul/cut 20.0 20.0
pair_modify mix geometric
read_data UNK.lmp
thermo_style custom ebond eangle edihed eimp epair evdwl ecoul pe
run 0
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