Monte Carlo Simulator

Last update: 2014

Molecular Monte Carlo simulator for the free energy calculations of fluid and solid.

Features

1. NVT simulations.
2. NPT simulations.
3. Expanded ensemble method simulations.
4. Rigid/flexible molecule simulations.
5. RDF calculations.

Installation

$ cd src
$ make

Example

Inputs

• system.txt: Overall simulation options.
• config.txt: Initial configurations.
• molecule.txt: Molecule information (force field, connectivity).

Command for simulation

$ ./mc.x