CASEA
CASEA
> Have you ever solve the problem? You can downgrade to a earlier version like ver. 3.1.1
3. When I run the Surface_scan job using the QMMMTheory method, I encounter an AttributeError: 'QMMMTheory' object has no attribute 'Filename'.
> 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:...
> 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...
> > * 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...
> Yeah, there is something strange going on. The energy should not be going up like this. I will take a closer look. Thank you. I have also been looking...
> 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: >...
Hi！ I want to use ASH for transition state search and transition state structure optimization. Here are some problems: 1) Can I only use the NEB method for transition state...
> 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...