Hello Everyone. So, after completing all the steps for MD, I am still getting these errors. any ideas on how to fix these. It would be really helpful since I am a newbie in MD simulation.
NOTE 2 [file ./md.mdp]:
Removing center of mass motion in the presence of position restraints
might cause artifacts. When you are using position restraints to
equilibrate a macro-molecule, the artifacts are usually negligible.
NOTE 3 [file ./md.mdp]:
This run will generate roughly 24373 Mb of data
Which Galaxy server are you working at? URL please
Which tutorial are you following? What step are you having problems with? URL please to the tutorial, and a the full tool name + version (find this at the top of each tool form)
What do the job logs state (stderr + stdout) or is that what you posted?
A screenshot might be helpful if it is part of the output display
If you are able to share a link to the history, and note the error dataset #, that would also be helpful
I am using Galaxy European server (Galaxy Version 2022+galaxy0)
I am following the tutorial âGTN Training - Computational Chemistry - High-throughput Molecular Dynamicsâ on youtube.
in this job, I tried to run the MD for my own docked protein-ligand complex.
The protein filter was correct, but the next manipulation âSet up protein topologyâ on that output didnât output the complete report. This option should be true âGenerate detailed logâ.
By comparing the âjob detailsâ page for the datasets (found under the icon within the expanded datasets) to the tutorial instructions. This is a simpler view of the parameters actually submitted for a job.
I usually start by reviewing the error dataset, and if I canât see an obvious problem, then go back and review all the upstream steps from the start. But you can decide what order to do this when checking your own work.
Ok â I missed that! If you think that the steps leading up to the failure are correct, the problem could be content versus parameters.
Iâm also wondering if the job is simply running out of resources. This prior QA Tool error in protein-ligand md simulation in Gromacs failed for exceeding resources with âWARNING: This run will generate roughly 3843 Mb of dataâ. Your job is significantly larger with 13562 Mb of data.
The first warning (Note 1) indicates you could optimise the âBond constraints (constraints)â setting to better fit your data. Iâm not sure if changing that will address the second warning (Note 2) or not but you could try a test run. And, you could also try the advice from the other Q&A â lower the steps to check if a smaller job runs or not at the public site with the allocated resources.
Letâs also pull in help from one of the tool wrapper authors, ping @simonbray.