in.pair_python_spce
34c1adb4dd20lammm-devel

in.pair_python_spce
View Options

			units real
			atom_style full

			read_data data.spce

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

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

			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

			thermo 10
			run 100