in.pair_python_long
1af937e99d71lammm-devel

in.pair_python_long
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			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