![Python]()
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.