Pestifer

NAMD System Preparation Tool

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Pestifer is a fully automated simulation-ready MD system preparation tool, requiring as inputs only biomolecular structures (e.g., PDB IDs, PDB files, mmCIF files, alphafold IDs) and a handful of customization parameters, to generate NAMD-compatible input files (PSF, PDB, and xsc). It is basically a highly functionalized front end for VMD's psfgen utility. It also has a few handy subcommands for working with NAMD output.

Installation

pip install pestifer

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

Pestifer also requires access to the following executables:

  1. namd3 and charmrun
  2. vmd and catdcd

Building membrane systems needs no additional external programs: the grid packer places lipids on a lattice directly.

Pestifer includes a copy of the Feb 2026 Charmm36 force field.

Documentation

Please visit readthedocs for full documentation.

Version History

See the CHANGELOG for full details.

Meta

https://github.com/cameronabrams

Pestifer is maintained by Cameron F. Abrams.

Pestifer is distributed under the MIT license. See LICENSE for more information.

Pestifer was developed with support from the National Institutes of Health via grants GM100472, AI154071, and AI178833.

Contributing

  1. Fork it (https://github.com/cameronabrams/pestifer/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

Project links

Data verified by PyPI on Jul 8, 2026
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  • Released:
Newer release available (3.19.1)

1 maintainer

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Avatar for cameronabrams from gravatar.com cameronabrams

Credits

PyPI data
Data sourced directly from PyPI's database.

Author: Cameron F Abrams

GitHub Statistics

Data verified by PyPI on Jul 8, 2026
The GitHub source repository was provided by the project maintainers and verified by PyPI at the time of upload. Stars, forks, and open issues/PRs are derived from that repository and have not been independently verified.

License

MIT License

Requires

Python >=3.12

Provides Extra

ligand-paramgen

Classifiers

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