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Pmx

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Alternative name: pymacs

Enables automated hybrid amino acid structure and topology generation for all common biomolecular force fields. pmx (formerly pymacs) is a versatile bio-molecular structure manipulation package with some additional functionalities. The tool allows high-quality large-scale automated alchemical free energy calculations due to amino acid mutations. It enables computational evaluation of the post-translational modification effects in terms of free energies.

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Pmx classification

Pmx specifications

Software type:
Package/Module
Restrictions to use:
None
Programming languages:
Python
Computer skills:
Advanced
Requirements:
Numpy, Scipy, Matplotlib
Interface:
Command line interface
Operating system:
Unix/Linux
License:
GNU Lesser General Public License version 3.0
Stability:
Stable
Maintained:
Yes

Pmx distribution

versioning

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Pmx support

Maintainer

  • Vytautas Gapsys <>

Credits

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Publications

Institution(s)

Computational Biomolecular Dynamics Group, Max Planck Institute for Biophysical Chemistry, Göttingen, Germany; Lead Identification and Optimization Support, Boehringer Ingelheim Pharma GmbH & Co. KG, Biberach, Germany

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