in.tip4p-shake
60e58c44cf1flammm-master-deprecated

in.tip4p-shake
View Options

			units real
			atom_style full
			dimension 3
			boundary p p p

			read_data data.tip4p-shake

			pair_style lj/cut/tip4p/long 1 2 1 1 0.15 10.0
			bond_style harmonic
			angle_style harmonic
			kspace_style pppm/tip4p 1.0e-4

			pair_coeff 1 1 0.2106 3.166
			pair_coeff * 2 0.0000 0.0000
			bond_coeff 1 3000.0 0.9572
			angle_coeff 1 3000.0 104.52


			fix 1 all nvt temp 300.0 300.0 100.0
			fix 2 all shake 0.00001 20 100 b 1 a 1

			neighbor 2.0 bin
			neigh_modify delay 4 every 2 one 2048 page 204800

			timestep 2.0

			thermo_style custom step temp epair evdwl ecoul press
			thermo 10
			thermo_modify format 2 "%10.5f" format 3 "%10.2f" format 4 "%10.5f" format 5 "%10.2f" format 6 "%10.4f"
			run 50 pre yes post no

			thermo_modify format 6 "%10.2f"
			run 50 pre yes post yes