in.bond_angle
3e547cb24682lammm-master-deprecated

in.bond_angle
View Options


			units real
			atom_style full
			boundary p p p

			variable b equal isdef(bstyle)
			variable a equal isdef(astyle)

			special_bonds lj/coul 0.0 0.0 1.0

			# read system data and define box
			read_data data.2mols

			# force field styles
			pair_style lj/cut 10.0
			if $b then "bond_style ${bstyle}" else "bond_style none"
			if $a then "angle_style ${astyle}" else "angle_style none"

			# force field parameters
			pair_coeff * * 0.00000 0.0000
			if $b then "bond_coeff ${bcoeff}"
			if $a then "angle_coeff ${acoeff}"

			velocity all set 0.0 0.0 0.0

			thermo 1
			thermo_modify format 6 %15.6f

			fix 1 all nve
			run 1 post no

			if $b then "shell putenv BSTYLE=${bstyle}" else "shell putenv BSTYLE=none"
			if $a then "shell putenv ASTYLE=${astyle}" else "shell putenv ASTYLE=none"
			if !$b then "variable bstyle index none"
			if !$a then "variable astyle index none"

			write_data ${bstyle}_${astyle}.data
			write_restart ${bstyle}_${astyle}.restart

			variable bstyle delete
			variable astyle delete

			clear

			variable bstyle getenv BSTYLE
			variable astyle getenv ASTYLE

			units real
			atom_style full
			boundary p p p
			newton on on

			pair_style lj/cut 10.0
			bond_style ${bstyle}
			angle_style ${astyle}

			read_data ${bstyle}_${astyle}.data

			thermo 1
			thermo_modify format 6 %15.6f

			fix 1 all nve
			run 1 post no

			clear

			variable bstyle getenv BSTYLE
			variable astyle getenv ASTYLE

			read_restart ${bstyle}_${astyle}.restart

			thermo 1
			thermo_modify format 6 %15.6f

			fix 1 all nve
			run 1 post no