reading tpx file (topol.tpr) version 122 with version 119 program

[shu zong]

I have installed gmx and VOTCA. When I go to calculate the example, there is always an error, is it my GMX version? How do I operate

[Christoph Junghans]

b

On Wed, Nov 1, 2023 at 9:03 PM shu zong <qingc...@gmail.com> wrote:

I have installed gmx and VOTCA. When I go to calculate the example, there is always an error, is it my GMX version? How do I operate  

The error basically means the tpr file was made with a newer version of gromacs (2021.2) than VOTCA is using (2020.1).

You will either have to use the older version of gromacs to make the tpr or recompile VOTCA to use the newer version of gromacs.

Christoph

 

--
Join us on Slack: https://join.slack.com/t/votca/signup
---
You received this message because you are subscribed to the Google Groups "votca" group.
To unsubscribe from this group and stop receiving emails from it, send an email to votca+un...@googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/votca/2c910db3-4074-4f80-9b0d-0638dddb0b6cn%40googlegroups.com.

--

Christoph Junghans
Web: http://www.compphys.de

[shu zong]

Thank you very much for your reply. Through your guidance, I have solved the problem

[Christoph Junghans]

On Thu, Nov 2, 2023 at 5:43 AM shu zong <qingc...@gmail.com> wrote:

Thank you very much for your reply. Through your guidance, I have solved the problem

On a related note, Gromacs-2020 and newer don't support tabulated interactions, so if you want to do IBI and such you will have to use gromacs-2019 anyhow.

Christoph  

To view this discussion on the web visit https://groups.google.com/d/msgid/votca/bbb460b4-f2ce-4a87-b361-5a355205122cn%40googlegroups.com.