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leelasd/SPE.in

Created April 4, 2018 21:03
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Command File for testing LigParGen generated LAMMPS parameters
Raw
SPE.in
units real
atom_style full
dimension 3
boundary p p p
pair_style lj/cut/coul/cut 20.0 20.0
pair_modify mix geometric
bond_style harmonic
angle_style harmonic
dihedral_style opls
improper_style cvff
special_bonds lj/coul 0.0 0.0 0.5
read_data BNZ.lmp
thermo_style custom ebond eangle edihed eimp epair evdwl ecoul elong etail pe
run 0
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leelasd commented Apr 4, 2018 •
edited

lmp_serial < SPE.in > SPE.out

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