cff-version: 1.2.0
title: pestifer
message: "If you use this software, please cite it using the metadata below."
type: software
authors:
  - family-names: Abrams
    given-names: Cameron F.
    email: cfa22@drexel.edu
    affiliation: Drexel University
repository-code: "https://github.com/cameronabrams/pestifer"
url: "https://pestifer.readthedocs.io"
abstract: >-
  Pestifer is a Python package for automating the preparation of
  biomolecular simulation systems for NAMD using the CHARMM force field.
  It drives VMD/psfgen to build PSF/PDB topology and coordinate files
  from PDB or mmCIF structures, handling missing loops, glycosylation,
  disulfide bonds, mutations, membrane embedding, and solvation.
keywords:
  - molecular dynamics
  - NAMD
  - CHARMM
  - psfgen
  - VMD
  - protein
  - glycoprotein
  - membrane
  - biomolecular simulation
license: MIT
version: "2.4.9"
date-released: "2026-05-11"
