Issue of OPC water model in the simulation of protein-ligand complex

[sheng19331]

Bug Behavior

Additional Information

• Which OpenMMDL version are you using? (version displayed in conda list of your environment as openmmdl)
• Which version of Python (python -V)?
• Which operating system do you use?

Hi,

Thanks for the nice work. Overall, it works quite well for my system. Currently, when I tried to set up a system of AMBER19, GAFF with OPC water model instead of the TIP3P model for my simulation, it gives a error of 'ValueError: Unknown water model: opc'. It looks like the modeller from openmm does not recognise opc water model.
Have you tried the OPC water model in a simulation of protein-ligand system? Thanks.

Best
Sheng

[talagayev]

Hey @sheng19331,

Sorry for the late reply, was a little bit busy. As for the error, this one is most likely connected to the version of openmmforcefields, since I've encountered this error when I had an older version where they didn't introduce OPC3 in openmmforcefields yet. Could you possibly update openmmforcefields to the most recent version and run it again, that should fix the Issue.

Best wishes,
Valerij