in.pair_python_coulomb
43efe9e417eelammm-devel

in.pair_python_coulomb
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			units real
			atom_style full

			read_data data.spce

			pair_style hybrid/overlay python 12.0 coul/long 12.0
			kspace_style pppm 1.0e-6

			pair_coeff * * coul/long
			pair_coeff * * python potentials.LJCutSPCE OW NULL

			pair_modify table 0

			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 combined lj/coul table for all atom types
			# generate tabulated potential from python variant
			pair_write 1 1 2000 rsq 0.1 12 spce.table OW-OW -0.8472 -0.8472
			pair_write 1 2 2000 rsq 0.1 12 spce.table OW-HW -0.8472 0.4236
			pair_write 2 2 2000 rsq 0.1 12 spce.table HW-HW 0.4236 0.4236

			# switch to tabulated potential
			pair_style table linear 2000 pppm
			pair_coeff 1 1 spce.table OW-OW
			pair_coeff 1 2 spce.table OW-HW
			pair_coeff 2 2 spce.table HW-HW

			thermo 10
			run 100

			shell rm spce.table