in.sds-regular
bf8dc7e0698defficient_neuronet

in.sds-regular
View Options

			# coarse grained SDS surfactant monolayer

			units real
			dimension 3
			atom_style full
			processors * * 1

			pair_style lj/sdk/coul/long 15.0
			bond_style harmonic
			angle_style sdk
			special_bonds lj/coul 0.0 0.0 1.0

			read_data data.sds.gz

			pair_coeff 1 1 lj9_6 0.7000 4.3210 # SO4 SO4
			pair_coeff 1 2 lj9_6 0.3830 4.4135 # SO4 CM
			pair_coeff 1 3 lj9_6 0.4050 4.4530 # SO4 CT
			pair_coeff 1 4 lj12_4 1.1000 4.1000 # SO4 SOD
			pair_coeff 1 5 lj12_4 1.1000 4.1000 # SO4 W
			pair_coeff 2 2 lj9_6 0.4200 4.5060 # CM CM
			pair_coeff 2 3 lj9_6 0.4440 4.5455 # CT CM
			pair_coeff 2 4 lj12_4 0.3400 4.4385 # SOD CM
			pair_coeff 2 5 lj12_4 0.3400 4.4385 # W CM
			pair_coeff 3 3 lj9_6 0.4690 4.5850 # CT CT
			pair_coeff 3 4 lj12_4 0.3600 4.4780 # SOD CT
			pair_coeff 3 5 lj12_4 0.3600 4.4780 # W CT
			pair_coeff 4 4 lj12_4 0.3500 4.3710 # SOD SOD
			pair_coeff 4 5 lj12_4 0.8950 4.3710 # SOD W
			pair_coeff 5 5 lj12_4 0.8950 4.3710 # W W

			kspace_style pppm/cg 0.00001
			kspace_modify order 3

			neighbor 2.0 bin
			neigh_modify delay 4 every 2 check yes

			timestep 10.0

			fix 1 all nvt temp 310.0 310.0 100.0

			thermo 10

			run 100