Welcome to gmx_MMPBSA!
gmx_MMPBSA is a tool based on AMBER's MMPBSA.py for end-state free-energy calculations with GROMACS files.
The 1.7.0 release was validated with GROMACS >=2022,<2027 and AmberTools >=24.8,<27; these are the
tested and recommended conda ranges, not hard runtime limits for the external programs. At runtime, gmx_MMPBSA
uses AmberTools executables available in the active environment and locates GROMACS from PATH or the gmx_path
input variable. Other installed versions can work when their executables and the selected input/topology workflow are
compatible. See the compatibility guide for tested representatives and known restrictions.
Please see the documentation here
Cite us
Valdés-Tresanco, M.S., Valdés-Tresanco, M.E., Valiente, P.A. and Moreno E. gmx_MMPBSA: A New Tool to Perform End-State Free Energy Calculations with GROMACS. Journal of Chemical Theory and Computation, 2021 17 (10), 6281-6291 https://pubs.acs.org/doi/10.1021/acs.jctc.1c00645
Please also consider citing MMPBSA.py's paper:
Bill R. Miller, T. Dwight McGee, Jason M. Swails, Nadine Homeyer, Holger Gohlke, and Adrian E. Roitberg. MMPBSA.py: An Efficient Program for End-State Free Energy Calculations. Journal of Chemical Theory and Computation, 2012 8 (9), 3314-3321. https://pubs.acs.org/doi/10.1021/ct300418h
Please, visit Cite gmx_MMPBSA page for more information on how to cite gmx_MMPBSA and the programs/methods implemented in it.
Authors:
- Mario S. Valdés-Tresanco, PhD. University of Medellin, Colombia
- Mario E. Valdés-Tresanco, PhD. University of Calgary, Canada.
- Pedro Alberto Valiente, PhD. University of Toronto, Canada
- Ernesto Moreno Frías, PhD. University of Medellin, Colombia
Acknowledgements:
- First of all, to Amber and GROMACS developers. Without their incredible and hard work, gmx_MMPBSA would not exist.
- Jason Swails (Amber developer and ParmEd principal developer) for his continuous support on ParmEd issues.
- Dr. Hymavathi Veeravarapu for helping with the introductory video for gmx_MMPBSA.
- To the Open Source license of the JetBrains programs.
- To all researchers who help improve gmx_MMPBSA with comments, feedback, and bug reports.
1 maintainer
Metadata
1 maintainer
Release files for gmx-MMPBSA 1.7.1
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | Provenance | |
|---|---|---|---|---|
| gmx_mmpbsa-1.7.1.tar.gz | 6.5 MB | Without provenance | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| gmx_mmpbsa-1.7.1-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 13.0 MB
Release files / gmx_mmpbsa-1.7.1.tar.gz
| Download URL | gmx_mmpbsa-1.7.1.tar.gz |
|---|---|
| Size | 6.5 MB |
| Tags | Source |
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SHA-256 checksum How to use checksums |
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No |
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twine/7.0.0 CPython/3.12.15
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Release files / gmx_mmpbsa-1.7.1-py3-none-any.whl
| Download URL | gmx_mmpbsa-1.7.1-py3-none-any.whl |
|---|---|
| Size | 6.5 MB |
| Tags | Python 3 |
|
SHA-256 checksum How to use checksums |
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Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/7.0.0 CPython/3.12.15
|
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