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galaxycomputationalchemistry / usegalaxy-za

Landing page for info about Galaxy CompChem ZA
https://galaxycomputationalchemistry.github.io/usegalaxy-za/
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Extract energy #7

Open vinbl opened 4 years ago

vinbl commented 4 years ago

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 commented 4 years ago

Thanks a lot @vinbl for the feedback.

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

chrisbarnettster commented 4 years ago

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 commented 4 years ago

Hi @vinbl I've patched this in the meantime. Please try this tool and let me know if you have any further issues.