emc-pypi 2024.8.1.post1

Python interface for the Enhanced Monte Carlo (EMC) package

Enhanced Monte Carlo (EMC) Python Interface

This module is a thin Python wrapper library of the EMC package that allows you to use all EMC functionalities with Python interface. No pre-installation of EMC is needed.

EMC creates input structures from SMILES strings and LAMMPS input files for particle simulations with atomistic force fields - Born, COMPASS, PCFF, CHARMM, OPLS, TraPPE or coarse-grained force fields - DPD, Martini, SDK.

• See the example input files on how to prepare EMC input (.esh) files.
• See the docs to understand more about EMC.

The package works out of the box without pre-installation of EMC or any configuration. Please open an issue if you find something missing or not working as expected.

Installation

pip install emc-pypi

Usage

import pyemc

# Run the emc.pl and generate the build.emc file for the build command
pyemc.setup('your-setup-file.esh')

# Or you can pass in arguments like this
pyemc.setup('your-setup-file.esh', '-ntotal=1000', '-field=opls-aa')

# Finally, run the emc executable to create simulation input files
pyemc.build('build.emc')

Example

Example input files are provided in the example. Once installed, you can run the example by:

cd example
python example.py

The example.esh file creates a system with 80% m/m water and 20% m/m alcohol. More examples are available here

Citation

In any publication of scientific results based in part or completely on the use of EMC, please cite the original paper: P.J. in 't Veld and G.C. Rutledge, Macromolecules 2003, 36, 7358 [link] [pdf]