5
# -- Atom Definition Section --
9
# -- Settings Section --
11
include system.in.settings
17
dump 1 all custom 2500 traj_nvt.lammpstrj id mol type x y z ix iy iz
19
# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve".
20
# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.)
22
fix fxlan all langevin 300.0 300.0 5000.0 48279
26
thermo_style custom step temp pe etotal press vol epair ebond eangle edihed
27
thermo 2500 # time interval for printing out "thermo" data
31
write_data system_after_nvt.data