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Every Job Ran for Martinize2 is Killed/No Residues Recognized #586
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From what you've described, it sounds like you're trying to generate Martini topologies for a whole system in one go. Have you tried generating a single topology of your protein on its own? Tools like insane can then be used to build your system. |
Hello hello, that sounds... undesirable. Could you provide us with your command line and the screen output of martinize2 (ideally with As a side note, martinize2 can't coarse-grain water/solvent (yet). |
Instead of posting an image of the partial screen output, could you please copy paste the complete text? |
The complete text is thousands of lines long. It is just the same as the top of the command prompt repeated ad nauseam. It produces that line for every single atom in the protein. |
Alright, the following stands out: Your input structure is fishy, since atom names are not unique within residues. This is a red flag (or at least dark orange). In addition, there is an LQ9 residue that martinize2 does not know. |
Okay, thanks for the reply. For reference, the .pdb that I generated was produced from Charmm-Gui. I haven't had issues with the protein when running atomistic simulations in OpenMM, so I find it hard to believe that the issue is the protein unless Martinize2 is incompatible with the Charmm36 forcefield. Note when I use the martinize.py script from the martini3 website, a script that I am aware is out of date, the protein is coarse grained without issue. While using distance criteria for some less common residues is understandable, the fact that even extremely common residues such as ARG or LYS are not being recognized concerns me greatly. Perhaps Martinize2 is simply refusing to recognize any residues/atoms? In which case, what should I do to resolve that issue? Is there a problem with it in installation that I am missing, such as there are necessary libraries that I forgot to install in addition to Vermouth? I used the command: "$pip install vermouth" to install it. For memory allocation, I believe you are right as the job does seem to consume most of the memory available on my system before terminating. I agree that this is likely from the distance method. |
Neither of that says anything about the correctness of your simulations though. |
Okay, I will try that and let you know how it goes. Thanks so much for your help, you have been awesome! |
Good morrow.
I have been trying to use martinize2 for coarsegraining a protein+lipid+water system, and every single job I have run has been killed prematurely with the added issue that all residues, even very generic ones, are not recognized. It says the residues are no known to the Charmm forcefield, however I am certain that this is not an issue as all .pdb files were generated with Charmm-Gui. Any advice on how to resolve this issue of refusal to recognize residues would be greatly appreciated.
Thank you.
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