in.wat-gpu
2eeae0aade06lammm-devel

in.wat-gpu
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			# TIPS water from charmm.

			package gpu force/neigh 0 0 1.0

			boundary p p p
			units real
			atom_style full
			special_bonds lj/coul 0.0 0.0 1.0
			newton off

			read_data data.wat

			replicate ${num} ${num} ${num}

			pair_style lj/cut/coul/long/gpu 14.0
			pair_modify mix arithmetic
			pair_coeff 2 2 0.1521000000 3.15057
			pair_coeff 1 1 0.046 0.400014

			# 100x larger for minimize
			angle_style harmonic
			angle_coeff 1 5500 104.52

			# 100x larger constant for minimize
			bond_style harmonic
			bond_coeff 1 45000 0.9572

			kspace_style pppm 1.0e-4

			velocity all create 300 234324 dist gaussian
			neighbor 1.5 bin
			neigh_modify delay 2 every 1 check yes

			thermo 10
			thermo_style custom step pe temp evdwl ecoul vol press spcpu
			thermo_modify norm yes


			minimize 1.0e-4 1.0e-6 100 1000

			reset_timestep 0

			thermo 500

			fix 1 all shake 0.0001 20 2000 b 1 a 1
			fix 2 all npt temp 300.0 300.0 100.0 iso 0.0 0.0 1000.0

			timestep 2.0

			run 10000