in.latte.sucrose
ac897ea6457clammm-devel

in.latte.sucrose
View Options

			# simple sucrose model with LATTE

			units metal
			atom_style full
			atom_modify sort 0 0.0 # turn off sorting of the coordinates

			read_data data.sucrose_non_opt.lmp

			# replicate system if requested

			variable x index 1
			variable y index 1
			variable z index 1

			variable nrep equal v_xv_yv_z
			if "${nrep} > 1" then "replicate $x $y $z"

			# initialize system

			velocity all create 0.0 87287 loop geom

			pair_style zero 1.0
			pair_coeff * *

			neighbor 1.0 bin
			neigh_modify every 1 delay 0 check yes

			timestep 0.00025

			fix 1 all nve

			fix 2 all latte NULL
			fix_modify 2 energy yes

			thermo_style custom step temp pe etotal

			# dynamics

			thermo 10
			run 100