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 ---------------------------------------------------------------------- Message: 1 Date: Thu, 26 Sep 2019 11:34:29 +0800 From: Jernej Zidar <jernej.zi...@gmail.com> To: gromacs.org_gmx-users@maillist.sys.kth.se Subject: [gmx-users] Recreating newer TPRs for old Gromacs Message-ID: <CAANrtrJs85dFexE1OGZjXxC4gUGt7PyT5J8zr-c_=enendt...@mail.gmail.com> Content-Type: text/plain; charset="UTF-8" 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 ------------------------------ -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org. End of gromacs.org_gmx-users Digest, Vol 185, Issue 79 ****************************************************** -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.