Zhiyi Wu

MARTINI all have either 72 (which is the case for non-polarizable version) or 36 and 72 for (polarizable version). The particle which has a mass of 36 can be easily...

Thank you.

@awvwgk Thank you. I wonder if it would be better to have a paragraph of interfacing with NBO in the documentation? Or even better if we could just do -NBOEXE...

@awvwgk I wonder if there is any functionality in xTB allows one to get the number of LP for each atom? Thanks.

@awvwgk I have checked the dependency of torsion drive that it doesn't contain QCEngine, so I guess not? Apologise as I'm not too familiar with torsion drive myself and asking...

@j-wags Thanks. I will have a try. Could this handle two ligands? Or only one ligand with the residue name other than LIG?

@mrshirts I called `hybr` first as it is be super fast and can solve most cases when the simulation is sufficiently converged. So calling it first to save time on...

This is similar to the issue that I got in #407

@rsdefever Thanks for the example, I'm interested in reproducing this problem, the link that you have provided seems to be broken and can I have the files, please? Thank you.

@rsdefever Thank you. It seems that changing the browser allows me to download it. I wonder if you mind allow me to put this file in https://github.com/alchemistry/alchemtest to check the...