Metadynamics - .tpr file can no longer be run by mdrun

[Adelie Louet]

Hi, 

I am following the plumed Masterclass 21.4: Metadynamics, and when I try to run the gmx mdrun -s topolA.tpr -nsteps 10000000 command on the alanine .tpr file, I get the following error message :

Program:     gmx mdrun, version 2021.5-Homebrew
Source file: src/gromacs/mdrun/runner.cpp (line 1152)

Fatal error:
This group-scheme .tpr file can no longer be run by mdrun. Please update to
the Verlet scheme, or use an earlier version of GROMACS if necessary.

Is this because the .tpr is too outdated to support my current gromacs version? How can I override this?

Thanks

[Yunyao Xu]

Has this issue been solved? I run into the same error.

[Qinghua Liao]

Hello,

Just use gmx grompp to generate a new tpr file, which works with your installed Gromacs.

All the best,

Qinghua

[Michele Invernizzi]

Hi,

gromacs 2020 and newer do not support vacuum simulations with the group cut-off scheme (see https://manual.gromacs.org/2020/release-notes/2020/major/removed-functionality.html)

If you do not want to use an older version of gromacs, you can check the input files of Masterclass  22.3, they should work with newer gromacs versions (maybe after doing what Qinghua suggested).

Best,
Michele

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