1
###########################################################
2
# Interaction of a carbon nanotube with a pair of mystery
3
# molecules (extracted from the cnat-cnt.data/in files).
4
###########################################################
6
# define the system being simulated:
11
# -- atom definition section --
15
# -- settings section --
17
include system.in.settings
23
dump 1 all custom 2000 traj_nvt.lammpstrj id mol type x y z ix iy iz
25
# The Nose-Hoover thermostat used with "fix nvt" can produce very odd-looking
26
# dynamics in dilute systems with few atoms (such as this one).
27
# Commenting this next line out:
29
# fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1
31
# Alternately, I receive fewer questions if I use langevin/nve instead:
32
fix fxlan all langevin 300.0 300.0 1000.0 48279 scale 3 1.5
36
thermo_style custom step temp pe etotal press vol epair ebond eangle edihed
37
thermo 500 # time interval for printing out "thermo" data
38
#thermo_modify flush yes
40
#restart 1000000 restart_nvt
44
write_data system_after_nvt.data