Diffusion lammps (efficient_neuronet) Browse

lammps/bench/in.chain
03c5ce601babefficient_neuronet

in.chain
View Options

			# FENE beadspring benchmark

			units lj
			atom_style bond
			special_bonds fene

			read_data data.chain

			neighbor 0.4 bin
			neigh_modify every 1 delay 1

			bond_style fene
			bond_coeff 1 30.0 1.5 1.0 1.0

			pair_style lj/cut 1.12
			pair_modify shift yes
			pair_coeff 1 1 1.0 1.0 1.12

			fix 1 all nve
			fix 2 all langevin 1.0 1.0 10.0 904297

			thermo 100
			timestep 0.012

			run 100