Error: reading tpx file (md_0_1.tpr) version 119 with version 110 program

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1

GROMACS version:2020.1
GROMACS modification: Yes/No No
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Dear Dr.Lemkul

I ran a simulation on my complex using Gromacs 2020.1 on a server in our university and now I need to analyze it on my PC using Gromacs 2016.4.

when issued the command

gmx trjconv -f .xtc -s .tpr -o nopbc.xtc -pbc mol -center -ur compact
got this error:
reading tpx file (md_0_1.tpr) version 119 with version 110 program
Is there any way to solve this problem except to update the Gromacs on my PC?

Thanks in advance
Farial

2

Hi
The tpr file needs to be generated with the same version of the gmx tools. In general it is always better to have the same version locally and on the cluster. In your case you can install locally 2020.{highest number} (more bug-free), since on the cluster you have 2020.
Alessandra

3

Hi

Many gromacs tools do not need a tpr file and you can use pdb/gro files instead for your analysis

For tools that need a tpr you could generate an older tpr with a fake/minimal mdp file and use it with an older GROMACS version (here 2016.4). I use this approach many time for some codes that use older version of GROMACS.

HTH

4

Hi,
What is fake mdp?? Kindly can you tell me the full command. I am also facing this issue.

Regards,
SAIMA EJAZ

5

Dear @Saimaejaz,

I think they are speaking of a minimal .mdp file that is sufficient to compile a .tpr with a specific version of GROMACS so that that .tpr can be used to run analysis tools but NOT to run simulations. An example is the ionization step in this tutorial. As in the tutorial, you can just prepare a bare bone energy-minimization .mdp file and use that one to generate a .tpr.

1 Like
6

thankyou