in.dihedral_table_003
6e53fc9e7dcdlammm-master-deprecated

in.dihedral_table_003
View Options

			# To test the "table" dihedral_style, we use a coarse-grained n-butane-like
			# molecule consiting of only 4 carbon atoms in a chain (hydrogen atoms omitted).
			# This molecule contains only one dihedral angle.
			# as described in: J Phys Chem B, 1998, volume 102, pp.2569-2577.)

			timer off

			units real
			atom_style full
			boundary p p p
			bond_style harmonic
			angle_style harmonic
			improper_style none
			kspace_style none

			pair_style lj/cut 15.0
			special_bonds lj 0.0 0.0 0.0

			read_data butane.data


			# --- uncomment one of these: ---

			dihedral_style table spline 360

			# --- uncomment one of these: ---

			dihedral_coeff 1 dihedral.table DIH_TEST_RADIANS


			# --- for benchmarking comparisons only: ---
			#
			# harmonic:
			#dihedral_style harmonic
			#dihedral_coeff 1 80.0 1 2
			#
			# opls:
			#dihedral_style opls
			#dihedral_coeff 1 1.411036 -0.271016 3.145034 0.0


			timestep 0.5

			thermo 100 # time interval for printing out "thermo" data
			thermo_style custom step pe etotal epair ebond eangle edihed


			fix 1 all nve

			run 1000