lammps/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/moltemplate_files3f68d370b505master
lammps/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/moltemplate_files
3f68d370b505master
moltemplate_files
moltemplate_files
README.sh
README.sh
# This is a small version of a carbon-nanotube, water capillary system.
# It was inspired by this paper:
#
# Laurent Joly, J. Chem. Phys. 135(21):214705 (2011)
#
# Note: To investigate the behavior from that paper, you would have to increase
# the spacing between the two graphene sheets to prevent the water from
# making contact with the lower graphene wall.
#
# Requirements: 1) Set your $MOLTEMPLATE_PATH variable
# 2) The "RIGID" LAMMPS package may be needed later
# To run this system at constant pressure, it might help to compile LAMMPS with
# the optional RIGID package, and use "fix rigid" on the carbon. (Optional.)
#
# Also, if you have not yet done this set your MOLTEMPLATE_PATH environment
# variable to access it. (See installation instructions.)
# Most likely some of the files in this example (like graphene.lt, tip3p2004.lt)
# are not in this directory, but are in the "src/moltemplate_force_fields/"
# subdirectory.
#
# -----------------------------------------------------------
#
# To run moltemplate, use:
moltemplate.sh system.lt
# If you have VMD installed, you can run it this way to visualize the system:
#
# moltemplate.sh -vmd system.lt
#
# Either way, this will generate the following files (which LAMMPS reads):
# system.data, system.in, system.in.init, system.in.settings
# It was inspired by this paper:
#
# Laurent Joly, J. Chem. Phys. 135(21):214705 (2011)
#
# Note: To investigate the behavior from that paper, you would have to increase
# the spacing between the two graphene sheets to prevent the water from
# making contact with the lower graphene wall.
#
# Requirements: 1) Set your $MOLTEMPLATE_PATH variable
# 2) The "RIGID" LAMMPS package may be needed later
# To run this system at constant pressure, it might help to compile LAMMPS with
# the optional RIGID package, and use "fix rigid" on the carbon. (Optional.)
#
# Also, if you have not yet done this set your MOLTEMPLATE_PATH environment
# variable to access it. (See installation instructions.)
# Most likely some of the files in this example (like graphene.lt, tip3p2004.lt)
# are not in this directory, but are in the "src/moltemplate_force_fields/"
# subdirectory.
#
# -----------------------------------------------------------
#
# To run moltemplate, use:
moltemplate.sh system.lt
# If you have VMD installed, you can run it this way to visualize the system:
#
# moltemplate.sh -vmd system.lt
#
# Either way, this will generate the following files (which LAMMPS reads):
# system.data, system.in, system.in.init, system.in.settings
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