Hello Researchers
The support for g_mmpbsa is not extended for the latest versions of gromacs (2020). I have already performed 200ns simulations and wish to perform PBSA calculations. What could be a better alternative?
I am using g_mmpbsa with GROMACS 2019 and it's working fine. You can try
GMXPBSA 2.1 if it's not working.
Dr Thirumal Kumar D check gmx_MMPBSA, a new tool aid to perform end-state free energy calculations with GROMACS files. Things you can do with gmx_MMPBSA:
-binding free energy with different solvation models (PB, GB, or MM/3D-RISM)
-stability
-alanine scanning
-entropy corrections
-binding free energy decomposition
gmx_MMPBSA has been written in Python3.8 and is entirely based on AMBER’s MMPBSA.py, a widely used tool for streamlining end-state free energy calculations. The program is freely available (test files and tutorials included) at https://github.com/Valdes-Tresanco-MS/gmx_MMPBSA
hth!
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