Maximilian Scheurer

Hi @RMCrean, thanks for reporting this. > Can you confirm if this is the case? Yes, I just looked at the code in question again and you're absolutely right. I...

Hi, yeah this is a common problem I've encountered as well 😦 Except for making use of the existing MDAnalysis selection language, I have no other alternative in mind. About...

~~Probably, one can "deduce" the type of heteroatoms concerning their hydrogen bond properties...~~ e.g.: - OH* -> both - O[^H] -> donor - same for N

As already mentioned: there must be a feature to add custom residues and their properties.

I haven't been maintaining the VMD control panel for quite a bit because I didn't use it myself anymore, sorry 😞 If you find + can fix the error, feel...

Thanks @rjdespo for linking the related issue! I'm sorry the installation often causes this problem, which is due to the fact that I have not had the chance to thoroughly...

Hi, what kind of topology/trajectory file are you trying to load? psf + dcd file? I should really fix this error message at some point, the "or" statement is not...

I haven't seen this warning w/ PyContact ever. You could try running with 1 core only maybe, but in any case, this is not a real "error" related to PyContact...

Thanks, the `1/(4pi)` did the trick 👍 Regarding 1., I already had a product of two Gaussians, note the `** 2` after the `exp` function. I'll leave this issue open...

Resolved in #81