in.h2o-quantum
ed9e16202518lammm-master-deprecated

in.h2o-quantum
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			units real
			atom_style full

			pair_style lj/cut/tip4p/long 1 2 1 1 0.14714951 8
			bond_style class2
			angle_style harmonic
			kspace_style pppm/tip4p 0.0001

			read_data data.h2o-quantum

			pair_coeff * 2 0.0 0.0
			pair_coeff 1 1 0.1852 3.1589022

			#q-tip4pf bond parameters
			bond_coeff 1 0.9419 607.19354 -1388.6516 1852.577
			angle_coeff 1 43.93 107.4

			timestep 0.5

			# mean velocity is higher than target T because of zero point energy
			velocity all create 800.0 1112 dist gaussian mom yes

			thermo 100
			thermo_style custom step temp pe ke etotal

			# some problem
			fix 1 all gle 6 300.0 300.0 31415 qt-300k.A noneq qt-300k.C
			fix_modify 1 energy no

			#dump 1 all atom 100 h2o-smart.lammpstrj

			#dump 2 all image 1000 h2o-smart.*.jpg element element &
			# zoom 1.4
			#dump_modify 2 pad 5 element O H

			#dump 3 all movie 100 movie.mp4 element element &
			# zoom 1.4
			#dump_modify 3 pad 5 element O H

			run 10000