#MD Simulation of a gas molecule and surface interaction #Initialization units metal atom_style atomic dimension 3 boundary p p p # Atom Definition lattice fcc 3.52 region box block 0 5 0 5 0 5 create_box 1 box create_atoms 1 box # Force Field pair_style morse 1.378 pair_coeff 1 1 1.39664 1.22848 2.14146 # Settings #timestep 1 #unit: ps mass * 58.69340 #unit: g/mole velocity all create 1.44 87287 #neighbor settings neighbor 0.3 bin neigh_modify every 1 delay 0 check no # Define compute for temperature calculation compute 1 all temp # Define fix fix 1 all nvt temp 2400.0 2400.0 2.0 fix 2 all nve unfix 1 #dump 1 all atom 1000 dump.colloid #dump 2 all image 1000 image.*.jpg type type & zoom 1.5 center d 0.5 0.5 0.5 #dump_modify 2 pad 5 adiam 1 5.0 adiam 2 1.5 dump 3 all movie 1000 movie.mpg type type & zoom 1.5 center d 0.5 0.5 0.5#dump_modify 3 pad 5 adiam 1 5.0 adiam 2 1.5 thermo_style custom temp ke time vol thermo 100 run 100000