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