semvec/pypi-packages huggingface dataset:
emc-pypi 2025.8.21
Python interface for the Enhanced Monte Carlo (EMC) package
Keywords: EMC, Molecular Dynamics, LAMMPS, SMILES, Simulation

# Enhanced Monte Carlo (EMC) Python Interface
        
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        This module is a thin Python wrapper library of the [EMC](http://montecarlo.sourceforge.net/emc/Welcome.html) 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](https://github.com/kevinshen56714/emc-pypi/tree/main/pyemc/emc/examples/setup) on how to prepare EMC input (.esh) files.
        - See the [docs](https://github.com/kevinshen56714/emc-pypi/blob/main/pyemc/emc/docs/emc.pdf) 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
        
        ```bash
        pip install emc-pypi
        ```
        
        ## Usage
        
        ```python
        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](https://github.com/kevinshen56714/emc-pypi/tree/main/example). Once installed, you can run the example by:
        
        ```python
        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](https://github.com/kevinshen56714/emc-pypi/tree/main/pyemc/emc/examples/setup)
        
        ## 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](https://pubs.acs.org/doi/full/10.1021/ma0346658)] [[pdf](https://pubs.acs.org/doi/pdf/10.1021/ma0346658)]