msd.plane.in
e3eb61765260lammm-master-deprecated

msd.plane.in
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			dimension 3
			units lj
			boundary p p f

			read_data msd.plane.data
			mass 1 1.0

			pair_style none
			atom_modify sort 0 1.0

			variable R equal 8
			fix step all nve/manifold/rattle 1e-4 4 plane 0 0 1 0 0 0
			fix temp all langevin 1.0 1.0 1.0 12321 gjf yes

			velocity all create 1.0 1283
			run 25000

			compute dx2 all msd

			variable D equal "1.0"
			variable t equal time
			variable my_msd equal "4(v_t - 125)v_D"
			variable msd equal c_dx2[4]

			fix msd_out all print 250 "$t ${msd} ${my_msd}" file msd.plane.dat screen no

			thermo_style custom time step pe ke etotal temp c_dx2[4] v_my_msd
			thermo 1000
			run 25000