7 lines
405 B
Plaintext
7 lines
405 B
Plaintext
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.
|