gmx_MMPBSA compatibility with Gromacs 2023

[wanjoo chun]

When I install gmx_MMPBSA using env.yml in Gromacs 2023. I got an error showing gromacs=2022.4 is not found.

I am curious whether gmx_MMPBSA is compatible with newest version of Gromacs 2023.

gmx_MMPBSA was working well with the previous version of Gromacs.

Please let me know what I should do.

Thanks,

[Mario Ernesto]

could you please submit the terminal output?

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[Mario Sergio Valdes]

We use the Gromacs version 2022.4 because it is the latest available in conda.

gmx_MMPBSA is compatible with the latest Gromacs version (2023). Unfortunately, this version is not available in conda packages. In this case, you can omit installing gromacs from conda and compile it yourself. gmx_MMPBSA will use the version available in the PATH or the one specified in the gmx_path variable

[marioe911116]

This thread could be of help on how to use the variable gmx_path:

https://groups.google.com/g/gmx_mmpbsa/c/PyZXmeagRp4

[wanjoo chun]

I solved the issue. The problem was old version of conda. Accidentally I installed too old version of conda and installation of gmx_mmpbsa failed. I reinstalled conda, which is 22.9.0 (I tried the newest one, but I found this is not a latest one, conda installation mentioned more newest one, 23 something when installing conda) and I was able to install gmx_MMPBSA and it is working well. 

So, gmx_mmpbsa is compatible with newest version of Gromacs, which is Gromacs 2023.

Thanks all for the help.

Best,

2023년 4월 8일 토요일 오전 7시 36분 2초 UTC+9에 marioe911116님이 작성: