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Predefined solvent component #661
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@pbuslaev Thanks for opening up this issue. Short answer: unfortunately we do not have a defined way to specifically handle an explicit The long answer: implementing a means of reading in an explicit For crystallographic waters & ions - if there are present in your For cofactors - for these you can load them in as seperate For membrane proteins - unfortunately this is not handled by OpenFE right now :( It's definitely on our to-do list though! Hopefully this goes some way to help answer your question - happy to discsus more if necessary! |
Thanks @IAlibay! Please let me know if you would need any help with that. I would be happy to contribute some code/test. I also have a similar, but slightly different question. Is it possible to provide a modified ligand/protein parameters? Let's say, that I created |
@pbuslaev - If you pass your ffxml as an input to "small_molecule_forcefield" in the force field settings, then this will be picked up for use in this way. |
Ah, ok. Thanks for the explanation. A couple of other questions:
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I wonder if there is a way to generate a
SolventComponent
from a predefined structure? A use case might be a system with crystalographic waters, crystalographic ions, and cofactors, or a membrane protein.The text was updated successfully, but these errors were encountered: