How to add positional restraint ?

[Kamecs]

Dear OpenFE users and developers.

I usually use OpenFE and thanks for providing nice tool.

For some proteins, I would like to apply coordinate constraints to specific sites. Is this possible with OpenFE (like OpenMM)?
I would also like to apply constraints between cofactors and proteins. Is this possible?

Thank you.

Takeru Kameda Ph.D

[IAlibay]

Hi @Kamecs,

Apologies for the slow response. Unfortunately we don't offer the ability to apply custom positions restraints at the moment. This is something tha has been asked in the past, so we would like to know more about the types of restraints you might be interested in.

If you could weigh in on this issue it would be immensely helpful! #1223

[Kamecs]

Dear @IAlibay

Thank you for your reply.

What I would like to add is

1. CA or heavy atom constraints for proteins
2. Distance and angle constraints between selected specific atoms

These options are expected to greatly improve the usability of OpenFE.

Thanks.