Published January 10, 2024
| Version v1
Software
Open
pmx: Automated setup and analysis for alchemical perturbations
Creators
-
1.
Max Planck Institute for Multidisciplinary Sciences
-
2.
Janssen (Belgium)
Description
pmx (formerly pymacs) has started as a small bunch of classes to read structure files such as pdb or gro and trajectory data in gromacs xtc format. Over the years it has been extended towards a versatile (bio-) molecular structure manipulation package with some additional functionalities, e.g. gromacs file parsers and scripts for setup and analysis of free energy calculations.
Files
pmx-develop.zip
Files
(147.8 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:61895bd09f5414ba4d05944f6f9172ef
|
147.8 MB | Preview Download |
Additional details
Identifiers
Related works
- Is described by
- Publication: 10.1002/jcc.23804 (DOI)
Dates
- Available
-
2024-01-10
References
- V. Gapsys, S. Michielssens, D. Seeliger and B. L. de Groot, pmx: Automated protein structure and topology generation for alchemical perturbations, J. Comput. Chem., 2015, 36(5), 348–354.