system.lt
4a1807d39739runner

system.lt
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			# This is a small version of a carbon-nanotube, water capillary system. It was
			# inspired by this paper: Laurent Joly, J. Chem. Phys. 135(21):214705 (2011)

			import "graphene_walls.lt"

			import "nanotube.lt"

			import "water_box.lt"


			# ------------ boundary conditions ------------

			write_once("Data Boundary") {
			-15.98682895386 15.98682895386 xlo xhi
			-14.91 14.91 ylo yhi
			0.0 80.00 zlo zhi
			}

			# ---------------------------------------------

			write_once("In Settings") {
			# --- We must eventually specify the interactions between the atoms ---
			# --- in different molecule types (graphene-water interactions). ---
			# (See Laurent Joly, J. Chem. Phys. 135(21):214705 (2011) for details

			pair_coeff @atom:Graphene/C @atom:SPCE/O lj/cut/coul/long 0.114 3.28
			pair_coeff @atom:Graphene/C @atom:SPCE/H lj/cut/coul/long 0.0 3.28
			}