Constant pH simulations in OpenMM

[Hassan Nadeem]

Hi everyone,

I wanted to ask if there is support for constant pH simulations in OpenMM and any tutorials for it.
I've found this old repo but have no idea if this was tested and implemented in OpenMM.



Best,
Hassan

[Peter Eastman]

Various people have done exploratory work on it, but I'm not aware of anything that's really mature and suitable for people who just want to run constant pH simulations.

[Sam Berry]

I just wanted to add a +1 that if anybody resurrected this, I would use it! I known some OpenMM and am interested in running a constant pH simulation but at the moment it seems like OpenMM is not the tool for it. Would love to be a mature version of the protons package implemented in OpenMM.

[Peter Eastman]

I'm starting to look more seriously into implementing this. I posted a list of questions at https://github.com/openmm/openmm/issues ... 2542546002. If you have thoughts about them, or any other aspect of the implementation, I'd love to hear them.

[Peter Eastman]

I have a complete initial implementation of constant pH. You can find it in https://github.com/peastman/openmm-cph. There's a tutorial showing how to use it. If anyone wants to try it out, I'd be very grateful for your feedback.

It requires recent changes to OpenMM, so you'll need to compile the latest code from source in order to use it. Even if you don't test it, I'd still appreciate feedback on the design and API.