lammps/tools/moltemplate/examples/force_field_OPLSUA_united_atom/propane3f68d370b505lammm-devel
lammps/tools/moltemplate/examples/force_field_OPLSUA_united_atom/propane
3f68d370b505lammm-devel
propane
propane
README.TXT
README.TXT
This example was contributed by Yue Chun Chiu (Chinese University of Hong Kong)
(Thanks!)
This is a simulation of propane using the OPLSUA force-field.
(It uses the OPLSUA force field even though the file names begin with "oplsaa")
IMPORTANT: This is NOT an all-atom simulation.
OPLSUA is a united-atom force-field.
Hydrogen atoms are not represented explicitly.
The force-field has been adjusted accordingly.
-------- Instructions: ---------
More detailed instructions on how to build LAMMPS input files and
run a short simulation are provided in other README files.
step 1)
README_setup.sh
step 2)
README_run.sh
(Thanks!)
This is a simulation of propane using the OPLSUA force-field.
(It uses the OPLSUA force field even though the file names begin with "oplsaa")
IMPORTANT: This is NOT an all-atom simulation.
OPLSUA is a united-atom force-field.
Hydrogen atoms are not represented explicitly.
The force-field has been adjusted accordingly.
-------- Instructions: ---------
More detailed instructions on how to build LAMMPS input files and
run a short simulation are provided in other README files.
step 1)
README_setup.sh
step 2)
README_run.sh
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