Gromacs / g_mmpbsa query - can I use Gromacs 2019 for MD Sim, and Gromacs 4.5.1 for MMPBSA?

GROMACS version: 2019.4
GROMACS modification: No

Hello everyone

As you all know, installing g_mmpbsa for recent GROMACS versions is quite difficult ( I have not been able to do it yet).

I wanted to ask whether it was acceptable to perform the MD Sim in Gromacs 2019/2020 and later on, use g_mmpbsa with an earlier compatiable Gromacs versions such as 4.5.1. Will it produce reliable results?

NOTE: I am generating a Gromacs 4.5.1 compatible .tpr file using “grompp” command for use with g_mmpbsa. Does that help in making the calculations reliable?

Kindly advise



You can try my updated g_mmpbsa for Windows system., which is based on gromacs 2021.1,so all lower than 2021.1 can use this tool on Windows.