lammps/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane61e71d23ededlammm-devel
lammps/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane
61e71d23ededlammm-devel
waterSPCE+methane
waterSPCE+methane
README.TXT
README.TXT
This example contains a mixture of water(SPCE) and methane.
The methane molecules use OPLSAA force-field, but the water molecules do not.
---- Details ----
The methane molecules in this example use the OPLSAA force-field.
This means that the database of force-field parameters in "oplsaa.lt"
will be used to generate angles, dihedrals, and impropers.
The "moltemplate_files/methane.lt" file
contains these lines which refer to OPLSAA:
import "oplsaa.lt"
Methane inherits OPLSAA { ...
However the "SPCE" (water) molecules does NOT use a database to look up the
force-field parameters for this tiny molecule.
Instead, the "moltemplate_files/spce.lt" file declares all of the angle
interactions, atom properties and force-field parameters for water explicitly.
(Consequently, it makes no mention of "oplsaa.lt" or "OPLSAA".)
-------- 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
The methane molecules use OPLSAA force-field, but the water molecules do not.
---- Details ----
The methane molecules in this example use the OPLSAA force-field.
This means that the database of force-field parameters in "oplsaa.lt"
will be used to generate angles, dihedrals, and impropers.
The "moltemplate_files/methane.lt" file
contains these lines which refer to OPLSAA:
import "oplsaa.lt"
Methane inherits OPLSAA { ...
However the "SPCE" (water) molecules does NOT use a database to look up the
force-field parameters for this tiny molecule.
Instead, the "moltemplate_files/spce.lt" file declares all of the angle
interactions, atom properties and force-field parameters for water explicitly.
(Consequently, it makes no mention of "oplsaa.lt" or "OPLSAA".)
-------- 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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