Use votca with conda: an error:Error 'tpr' file format of file 'topol.tpr' cannot be read or written

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Ran Zhao

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Aug 19, 2022, 12:40:27 PM8/19/22

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Hello, I am a new for votca.

When I run the example (spce water), I find the always a error :Error 'tpr' file format of file 'topol.tpr' cannot be read or written.

This error not occur when I run on my own Linux computer (the Votca is installed by the command: sudo apt-get install votca-csg).

Why do I get this error when using Votca with conda?

The gromacs both are gromacs 2018.

Looking forward to your help.

sincerely yours.

Christoph Junghans

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Aug 19, 2022, 12:46:07 PM8/19/22

to vo...@googlegroups.com

On Fri, Aug 19, 2022 at 10:40 Ran Zhao <ranzh...@gmail.com> wrote:

Hello, I am a new for votca.
When I run the example (spce water), I find the always a error :Error 'tpr' file format of file 'topol.tpr' cannot be read or written.
This error not occur when I run on my own Linux computer (the Votca is installed by the command: sudo apt-get install votca-csg).
Why do I get this error when using Votca with conda?
The gromacs both are gromacs 2018.

This error mean VOTCA was compiled without gromacs support!

Can you open an issue on

https://github.com/votca/votca/issues with some more information? Which version of VOTCA? Are you using the conda or apt-get version? Etc.

Thanks,

Christoph

Looking forward to your help.
sincerely yours.

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