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.
| Name | Last commit | Last update |
|---|---|---|
| .. | ||
| README | ||
| in.methanol | ||
| lammps_nb_MET-MET.table | ||
| log.20Apr18.methanol.g++.1 | ||
| log.20Apr18.methanol.g++.4 | ||
| methanol.data | ||