Is it OK to run production MD and energy minimization by different version of GROMACS?

[VIP]

GROMACS version: 2021.2-MODIFIED
GROMACS modification: Yes/No
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The program I want to run uses tabulated potentials, but GROMACS 2021 doesn’t support it.

Removal of Tabulated Potentials from GROMACS 2020

GROMACS version: 2020 GROMACS modification: No I noticed that for GROMACS 2020 tabulated potentials were removed as part of removing the group cutoff scheme (http://manual.gromacs.org/documentation/2020-beta1/release-notes/2020/major/removed-functionality.html). I am part of a research group that uses tabulated potentials to run implicit solvent simulations. I was wondering if there was any progress on adding tables under the Verlet scheme, which has been previously discussed? This would be q…

It’s difficult to newly install old version of gromacs in the cluster server I can use.

So what I want to do is to install old version of gromacs on local computer and run energy minimization using tabulated potentials(gromacs2018), then send data to the cluster server and run production MD (gromacs2021).

[alevilla]

Hi,

@VIP

So what I want to do is to install old version of GROMACS on local computer and run energy minimization using tabulated potentials(gromacs2018), then send data to the cluster server and run production MD (gromacs2021).

Do you need the tabulated potentials only for the minimization? If you need tabulated potentials also for production run, you need to install GROMACS2018 on the machine where you perform the production run.

\Alessandra