lammps/tools/moltemplate/examples/CG_biomolecules/vesicle_PACKMOL/moltemplate_filesdef6733a9a4clammps-icms
lammps/tools/moltemplate/examples/CG_biomolecules/vesicle_PACKMOL/moltemplate_files
def6733a9a4clammps-icms
moltemplate_files
moltemplate_files
README.sh
README.sh
# This example shows how to build a multicomponent spherical vesicle.
# The lipid bilayer is composed of two different lipids (DPPC and DLPC),
# The vesicle contains 120 trans-membrane protein inclusions.
#
# ---------------- Prerequisites: ------------------
# You must run packmol to generate the coordinates beforehand.
# Afterwards, move and rename the final coordinate file to "../system.xyz"
# To do this, check the README.sh file in the ../packmol_files directory.
# (or follow these instructions below)
#
# cd ../packmol_files
# packmol < step1_proteins.inp
# packmol < step2_innerlayer.inp
# packmol < step3_outerlayer.inp
# cp step3_outerlayer.xyz ../system.xyz
#
# These steps could take a few hours.
#
# --- After you have done that, you can run moltemplate using this command: ---
moltemplate.sh system.lt -xyz ../system.xyz
# The lipid bilayer is composed of two different lipids (DPPC and DLPC),
# The vesicle contains 120 trans-membrane protein inclusions.
#
# ---------------- Prerequisites: ------------------
# You must run packmol to generate the coordinates beforehand.
# Afterwards, move and rename the final coordinate file to "../system.xyz"
# To do this, check the README.sh file in the ../packmol_files directory.
# (or follow these instructions below)
#
# cd ../packmol_files
# packmol < step1_proteins.inp
# packmol < step2_innerlayer.inp
# packmol < step3_outerlayer.inp
# cp step3_outerlayer.xyz ../system.xyz
#
# These steps could take a few hours.
#
# --- After you have done that, you can run moltemplate using this command: ---
moltemplate.sh system.lt -xyz ../system.xyz
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