Pore Generator for Molecular Simulations.
Project description
PoreMS: A Pore Generator for Molecular Simulations
Documentation
Online documentation is available at ajax23.github.io/PoreMS.
The docs include an example for generating molecules and pores, and an API reference. Visit process for an overview of the programs operating principle.
An examplary workflow has been provided for using the PoreMS package to create a pore system and run molecular dynamics simulation using Gromacs.
Dependencies
PoreMS supports Python 3.5+.
Installation requires pandas.
Installation
The latest stable release (and older versions) can be installed from PyPI:
pip install porems
You may instead want to use the development version from Github:
pip install git+https://github.com/ajax23/porems.git#egg=porems
Or download the repository and install in the top directory via:
pip install .
Testing
To test porems, run the test in the test directory.
Development
PoreMS development takes place on Github: https://github.com/Ajax23/PoreMS
Please submit any reproducible bugs you encounter to the issue tracker.
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