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Extract energy #7

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vinbl opened this issue Jun 27, 2020 · 3 comments
Open

Extract energy #7

vinbl opened this issue Jun 27, 2020 · 3 comments

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@vinbl
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vinbl commented Jun 27, 2020

Hello,

The Galaxy module "Extract energy components with GROMACS" is supposed to take EDR files as input (e.g. from modules like GROMACS energy minimization or GROMACS simulation) but does not allow to connect. It seems it is not recognizing .edr files as its proper input.

Thank you
@simonbray
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Thanks a lot @vinbl for the feedback.

@chrisbarnettster what version of Galaxy are you running? If it doesn't include this PR (galaxyproject/galaxy#8964) that would probably be the reason.

@chrisbarnettster chrisbarnettster mentioned this issue Jun 27, 2020
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@chrisbarnettster
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Hi @vinbl
Thank you for raising this, that is an oversight on my part. You will be able to use this tool at https://cheminformatics.usegalaxy.eu/ in the meantime. You could use share history or export history to file to move the data between Galaxy instances.

@simonbray I am running Galaxy version 19.05 and need to run an upgrade ( see #8)

chrisbarnettster added a commit to chrisbarnettster/galaxy that referenced this issue Jul 1, 2020
@chrisbarnettster
patch edr types
71f9702 
- patch types as per patch galaxyproject#8964 and with 20.05 updates on edam for gromacs
- in response to galaxyproject#7 and galaxyproject#8

galaxyproject#8964
galaxycomputationalchemistry/usegalaxy-za#7
galaxycomputationalchemistry/usegalaxy-za#8
@chrisbarnettster
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Hi @vinbl
I've patched this in the meantime. Please try this tool and let me know if you have any further issues.

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3 participants
@chrisbarnettster @simonbray @vinbl