system.lt
5be330aa8f9flammm-master-deprecated

system.lt
View Options

			import "hexadecane.lt" # <- defines the "Hexadecane" molecule type.

			# Periodic boundary conditions:
			write_once("Data Boundary") {
			0.0 62.4 xlo xhi
			0.0 62.4 ylo yhi
			0.0 62.4 zlo zhi
			}

			molecules = new Hexadecane [12].move(0, 0, 5.2)
			[12].move(0, 5.2, 0)
			[2].move(31.2, 0, 0)


			# NOTE: The spacing between molecules is large. There should be extra room to
			# move during the initial stages of equilibration. However, you will have to
			# run the simulation at NPT conditions later to compress the system to a
			# more realistic density.