simplify and shorten examples for fix filter/corotate and combine into a single folder (bed28833) · Commits · 郑智淋 / lammps

examples/USER/misc/filter-corotate/bpti/log.lammps

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Original line number	Diff line number	Diff line
		atom_style full
		bond_style harmonic
		angle_style charmm
		dihedral_style charmm
		improper_style harmonic

		pair_style lj/charmm/coul/long 8 10
		pair_modify mix arithmetic
		kspace_style pppm 1e-4

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Original line number	Diff line number	Diff line

		units real
		neigh_modify delay 2 every 1

		include system.in.init
		atom_style full
		bond_style harmonic
		angle_style charmm
		dihedral_style charmm
		improper_style harmonic

		pair_style lj/charmm/coul/long 8 10
		pair_modify mix arithmetic
		kspace_style pppm 1e-4

		read_data 4pti.data
		read_data data.bpti

		special_bonds charmm
		neigh_modify delay 2 every 1


		# ------------- MINIMIZE ----------

		minimize 1e-4 1e-6 1000 10000

		reset_timestep 0

		# ------------- RUN ---------------

		@@ -23,14 +31,13 @@ timestep 8
		run_style respa 3 2 8 bond 1 pair 2 kspace 3

		velocity all create 200.0 12345678 dist uniform
		dump dump1 all atom 100 4pti.dump
		#dump dump1 all atom 100 4pti.dump

		fix 1 all nvt temp 200 300 25
		fix cor all filter/corotate m 1.0

		run 10000
		run 1000

		unfix cor
		unfix 1

		write_restart BPTI_equil