units real atom_style molecular boundary p p p #special_bonds 0.0 0.0 0.5 variable temp equal 298 # K variable press equal 1 # atm variable dt equal 1 # fs variable rc equal 9.0 # A variable nsteps equal 10000 region box block -30 30 -30 30 -17 17 side in create_box 2 box bond/types 1 angle/types 1 extra/bond/per/atom 2 region sph1 sphere 0 0 -62 60 side in region sph2 sphere 0 0 62 60 side in region sph1c sphere 0 0 -62 60 side out region sph2c sphere 0 0 62 60 side out region liq1 intersect 2 sph1 box region liq2 intersect 2 sph2 box region vap intersect 3 sph1c sph2c box molecule Wat molecule.txt lattice fcc 0.99 create_atoms 1 region liq1 mol Wat create_atoms 1 region liq2 mol Wat create_atoms 1 random 75 78972 vap mol Wat 10000001 ##------------------------------- GROUPS -------------------------------## #group full region box group phase1 region liq1 group phase2 region liq2 group phase3 region vap ##---------------------------------------------------------------------## pair_style lj/cut/coul/long/tip4p 1 2 1 1 0.125 9 8 bond_style harmonic angle_style harmonic dihedral_style none improper_style none kspace_style pppm/tip4p 1.0e-4 pair_modify mix geometric neighbor 2.0 bin neigh_modify every 2 delay 4 check yes velocity phase1 create 298.0 3451 dist gaussian velocity phase1 create 298.0 6765 dist gaussian velocity phase1 create 298.0 9687 dist gaussian ##------------------------------- FIXES -------------------------------## compute cc1 all chunk/atom bin/1d z 0.0 1.0 units box compute myChunk1 all property/chunk cc1 coord1 count compute myChunk3 all temp/chunk cc1 temp internal compute T all temp compute peratom all stress/atom T fix 2 all shake 0.0001 20 0 b 1 a 1 #fix 1 all temp/rescale 50 0.6 0.6 0.01 1.0 #fix 2 all nve fix 1 all nvt 298.0 298.0 100.0 #fix 3 all ave/chunk 2 10 5000 cc1 c_peratom[1] c_peratom[2] c_peratom[3] file Longpress1.dat fix 1000 all ave/time 2 10 200 c_myChunk[*] file WaterRun.out mode vector ##------------------------------- OUTPUTS -------------------------------## # Create movie dump 1 all atom 1000 curvfilms2.out dump_modify 1 scale no #dump film all movie 100 films2.m4v 1 1 size 640 480 dump 2 all image 10000 image.*.jpg type type & zoom 1.5 adiam 0.5 view 90 270 timestep 1.0 thermo_style custom step temp pe etotal press vol ebond lx ly lz thermo_modify flush yes thermo 500 run 50000