# ------------------------------- Initialization Section -------------------- variable i loop 100 label loop include system.in.init # ------------------------------- Atom Definition Section ------------------- read_data system.data # ------------------------------- Settings Section -------------------------- include system.in.settings # ------------------------------- Run Section ------------------------------- # Only the groupB atoms are immobile. group mobile subtract all groupB print "--------- beginning minimization (using fix langevin) ---------" timestep 0.1 group one id 73 fix 2 one setforce 0.0 0.0 0.0 fix 6 mobile setforce NULL NULL 0.0 velocity mobile set NULL NULL 0.0 #fix 5 all enforce2d fix fxlan mobile langevin 1.0 1.0 100.0 48279 #fix fxlan mobile langevin 1.0 1.0 100.0 4928459 fix fxnve mobile nve thermo 100 run 5000 unfix fxlan unfix fxnve unfix 6 unfix 2 # -- simulation protocol -- print "--------- beginning simulation (using fix npt) ---------" dump 1 all custom 1000 traj_npt$i.lammpstrj id mol type x y z ix iy iz thermo_style custom step temp pe etotal press vol epair ebond eangle edihed thermo 200 # time interval for printing out "thermo" data # ------------------------- NPT --------------------------- fix Ffreezestuff groupB rigid single force * off off off torque * off off off fix 4 mobile setforce NULL NULL 0.0 #velocity mobile create 300.0 4928459 dist gaussian velocity mobile set NULL NULL 0.0 #fix 5 mobile momentum 1 linear 1 1 0 fix fxMoveStuff mobile npt temp 273 273 100 iso 100 100 400.0 dilate mobile drag 0.0 # ---------------------------------------- compute tempMobile mobile temp compute pressMobile all pressure tempMobile thermo_style custom step c_tempMobile c_pressMobile temp press vol fix_modify fxMoveStuff temp tempMobile timestep 0.01 run 2000000 #timestep 0.06 #run 500000 write_data system_after_npt_$i.data undump 1 unfix fxMoveStuff unfix 4 unfix Ffreezestuff next i jump SELF loop label break