Metadata-Version: 2.1
Name: pestifer
Version: 1.0.6
Summary: A NAMD topology/coordinate input builder
Project-URL: Source, https://github.com/cameronabrams/pestifer
Project-URL: Documentation, https://pestifer.readthedocs.io/en/latest/
Project-URL: Bug Tracker, https://github.com/cameronabrams/pestifer/issues
Author-email: Cameron F Abrams <cfa22@drexel.edu>
License-File: LICENSE
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: POSIX :: Linux
Classifier: Programming Language :: Python :: 3
Requires-Python: >=3.7
Requires-Dist: numpy>=1.24
Requires-Dist: pandas
Requires-Dist: pidibble
Requires-Dist: pyyaml>=6
Requires-Dist: ycleptic
Description-Content-Type: text/markdown

# Pestifer
> Automatic NAMD System Input Builder

Pestifer is a Python utility for generating atomistic inputs with appropriate topology and parameter files required for molecular dynamics simulations using NAMD.  It is intended as a fully automated system builder requiring as inputs only the PDB codes of biomolecular structures and a handful of customization parameters.  Pestifer primarily works as a front end for VMD's `psfgen` utility.

## Installation

```bash
pip install pestifer
```

Once installed, the user has access to the main `pestifer` command.

## Release History
* 1.0.6
    * `cif_residue_map_file` generated to report mapping between CIF-residue numbering and author residue numbering
* 1.0.5
    * enhancements to packaging task
* 1.0.4
    * support for topogromacs added
* 1.0.1
    * Initial version

## Meta

Cameron F. Abrams – cfa22@drexel.edu

Distributed under the MIT license. See ``LICENSE`` for more information.

[https://github.com/cameronabrams](https://github.com/cameronabrams/)

[https://github.com/AbramsGroup](https://github.com/AbramsGroup/)

## Contributing

1. Fork it (<https://github.com/AbramsGroup/HTPolyNet/fork>)
2. Create your feature branch (`git checkout -b feature/fooBar`)
3. Commit your changes (`git commit -am 'Add some fooBar'`)
4. Push to the branch (`git push origin feature/fooBar`)
5. Create a new Pull Request

