5
# -- Atom Definition Section --
7
# I you want to be careful, you can minimize the system first.
8
# (Try using "run.in.min" and uncomment the line below.)
9
# read_data system_after_min.data
13
# -- Settings Section --
15
include system.in.settings
21
dump 1 all custom 50 traj_nvt.lammpstrj id mol type x y z ix iy iz
23
# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve".
24
# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.)
26
fix fxlan all langevin 0.39 0.39 1.0 48279
30
# The temperature is in reduced units and is set to 0.39
31
# which is the folding temperature for the unfrustrated protein.
32
# The inverse-damping-rate "damp" (which has units of time) is set to 1.0,
33
# as it was in the paper. (Hopefully folding times should be similar.)
34
# (See http://lammps.sandia.gov/doc/fix_langevin.html)
37
thermo_style custom step temp pe etotal press vol epair ebond eangle edihed
38
thermo_modify norm no #(report total energy not energy / num_atoms)
39
thermo 50 #(time interval for printing out "thermo" data)
41
#restart 100000000 restart_nvt
45
write_data system_after_nvt.data