lammps

History

Axel Kohlmeyer f9f8e2bdbe update USER-BOCS example to match LAMMPS style and include reference logs		2018-05-05 11:43:05 -04:00
..
README	USER-BOCS	2018-04-26 09:34:47 -04:00
in.methanol	update USER-BOCS example to match LAMMPS style and include reference logs	2018-05-05 11:43:05 -04:00
lammps_nb_MET-MET.table	USER-BOCS	2018-04-26 09:34:47 -04:00
log.20Apr18.methanol.g++.1	update USER-BOCS example to match LAMMPS style and include reference logs	2018-05-05 11:43:05 -04:00
log.20Apr18.methanol.g++.4	update USER-BOCS example to match LAMMPS style and include reference logs	2018-05-05 11:43:05 -04:00
methanol.data	USER-BOCS	2018-04-26 09:34:47 -04:00

README

This folder contains the files to run a NPT simulation of 1 site CG methanol
while employing a correction to the barostat.
The pair force was computed via the Multi-Scale Coarse-Graining method.
The resulting model was then iteratively pressure matched.
The model accurately reproduces both structural (RDF) and thermodynamic 
(Pressure-Volume EoS) properties of the underlying OPLS-AA model of methanol.