Plumed H-REMD with Gromacs2025 on RTX5080

[Wayne Liang]

Hello, 

I am trying to run H-REMD (REST2 method) on RTX5080. Unfortunately, only two latest gromacs branches work (gmx2024.6 and gmx2025.x). It seems like both Plumed 2.9.4 and 2.10 do not correctly evaluate the gromacs energy (gmx2024.6) resulting in no replica exchange. On the other hand, gmx2025.x cannot be patched with Plumed and the native interface does not support H-REMD. Any hints are highly appreciated.

Chungwen

[Giovanni Bussi]

Hi!

Unfortunately we didn’t have time yet to port the REST2 implementation to newer gromacs versions. Internally, I am using 2022

Regards

Giovanni

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