RagnarB83
Hi, thanks for reporting. I appreciate someone going through the tutorials and reporting back, this the only way of making sure they remain up-to-date. 1. Solvate_small_molecule function: Unfortunately, the behaviour...
3. I fixed the bug that gave an Attribute error for scans for QMMMTheory objects. The fix is available on the new branch. Will be on the main branch in...
> * The option 1 did not work.the error is `you must have at least OpenMM 6.3 Installed". But I have installed OpenMM 8.1.2. OK interesting, so this is not...
> > 3. I fixed the bug that gave an Attribute error for scans for QMMMTheory objects. > > > > The fix is available on the new branch. Will...
FYI: the tutorials have been updated so that the > ValueError: Found multiple NonbondedForce tags problem is avoided.
Yeah, there is something strange going on. The energy should not be going up like this. I will take a closer look.
Yes, so I suspect something is wrong with the MM contribution. If I run the optimization where only the current defined QM-region is allowed to move, like this: ``` Optimizer(theory=qmmmobject,...
Hi, I'm still looking into your first issue but it is tricky and most likely a problem in the MM representation of a particular residue. A workaround for now is...
Thanks, glad to hear it