[gmx-users] Recreating newer TPRs for old Gromacs (Jernej Zidar)

[ABEL Stephane]

Hello 

If you only need the parameters of the molecules (e.g. list of bond, atom masses and charges) you could build  a fake tpr with a minimal list of parameters (for instance used for minimization) and use an the desired old version of grompp (Gromacs 5.0.3).  

Stéphane

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Message: 1
Date: Thu, 26 Sep 2019 11:34:29 +0800
From: Jernej Zidar <jernej.zidar at gmail.com>
To: gromacs.org_gmx-users at maillist.sys.kth.se
Subject: [gmx-users] Recreating newer TPRs for old Gromacs
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        <CAANrtrJs85dFexE1OGZjXxC4gUGt7PyT5J8zr-c_=EnEndTurg at mail.gmail.com>
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Dear all,

For the purpose of a project I am trying to recreate TPRs so I can use them
with an older version of Gromacs. The TPR files in question are:
- ion channel:
https://repository.prace-ri.eu/ueabs/GROMACS/1.2/GROMACS_TestCaseA.tar.gz
- lignocellulose:
https://repository.prace-ri.eu/ueabs/GROMACS/1.2/GROMACS_TestCaseB.tar.gz

The two files were prepared in Gromacs 5.1.4 but I would like to use them
with Gromacs 5.0.3. I was able to output the relevant mdp parameters
and the initial structure but I have major issues with the forcefield
parameters. Is there a way to "extract" them from the TPR files or I should
contact the original authors instead?

Thanks in advance,
Jernej Zidar


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