# Enhanced Monte Carlo (EMC) Python Interface
[](https://pypi.python.org/pypi/emc-pypi/)
[](https://pypi.python.org/pypi/emc-pypi/)
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.
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_setup.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)]
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"description": "# Enhanced Monte Carlo (EMC) Python Interface\n\n[](https://pypi.python.org/pypi/emc-pypi/)\n[](https://pypi.python.org/pypi/emc-pypi/)\n\nThis 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.\n\nEMC 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.\n\n- 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.\n- See the [docs](https://github.com/kevinshen56714/emc-pypi/blob/main/pyemc/emc/docs/emc.pdf) to understand more about EMC.\n\nThe 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.\n\n## Installation\n\n```bash\npip install emc-pypi\n```\n\n## Usage\n\n```python\nimport pyemc\n\n# Run the emc_setup.pl and generate the build.emc file for the build command\npyemc.setup('your-setup-file.esh')\n\n# Or you can pass in arguments like this\npyemc.setup('your-setup-file.esh', '-ntotal=1000', '-field=opls-aa')\n\n# Finally, run the emc executable to create simulation input files\npyemc.build('build.emc')\n```\n\n## Example\n\nExample input files are provided in the [example](https://github.com/kevinshen56714/emc-pypi/tree/main/example). Once installed, you can run the example by:\n\n```python\ncd example\npython example.py\n```\n\nThe 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)\n\n## Citation\n\nIn any publication of scientific results based in part or completely on the use of EMC, please cite the original paper:\nP.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)]\n\n\n",
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