python调用EMC程序生成lammps的data文件。

# 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') ``` 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)]