lammps/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA61e71d23ededmaster
lammps/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA
61e71d23ededmaster
waterSPC_using_OPLSAA
waterSPC_using_OPLSAA
README.TXT
README.TXT
The purpose of this example is to test the density of water
constructed using the OPLSAA force-field. (I think this is SPC water, not SPCE)
I just wanted some kind of sanity check to make sure we are converting
the OPLSAA parameters into moltemplate/LAMMPS format correctly.
The "TEST_density_estimate.txt" contains the results of that test.
-------- 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
constructed using the OPLSAA force-field. (I think this is SPC water, not SPCE)
I just wanted some kind of sanity check to make sure we are converting
the OPLSAA parameters into moltemplate/LAMMPS format correctly.
The "TEST_density_estimate.txt" contains the results of that test.
-------- 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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