Commit 09f3b687 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

new long-rance example with using hybrid/overlay and table only for lj part

parent 436d3fd7
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+38 −0
Original line number Diff line number Diff line
units		real	
atom_style	full

read_data	data.spce

pair_style	python 12.0
pair_coeff	* * py_pot.LJCutSPCE OW HW

bond_style	harmonic
angle_style	harmonic
dihedral_style	none
improper_style	none

bond_coeff	1 1000.00 1.000
angle_coeff	1 100.0 109.47

special_bonds   lj/coul 0.0 0.0 1.0

neighbor        2.0 bin

fix		1 all shake 0.0001 20 0 b 1 a 1
fix		2 all nvt temp 300.0 300.0 100.0

# create only lj/cut table for the oxygen atoms from python
shell rm -f spce.table
pair_write      1 1 2000 rsq 0.1 12 spce.table OW-OW

# switch to tabulated potential with long-range coulomb as overlay
pair_style      hybrid/overlay coul/long 12.0 table linear 2000
kspace_style	pppm 1.0e-6
pair_coeff      * * coul/long
pair_coeff      1 1 table spce.table OW-OW

thermo 10
run 100

shell rm spce.table