Dr. Fabian Grunewald

this should have been fixed; I'm closing the issue

Issues relating to HSE and HSP will be fixed with #473. @pckroon I think the ASPP issue arises because the PDB format currently truncates everything to 3-letter resnames. The resname...

I think we just leave it as "truncated" then. It only emits a warning in the GROMACS grompp step which is OK in my opinion. It's a failure of the...

@MikkelDA we welcome contributions but I think for us at the moment this is not a very high priority. We're actually looking into moving to MMCif which would solve this...

@pckroon the why is easy: Because we already use that in 2 projects relating to automatic link generation from template itp-files. Also it is useful in the API as you...

@bwbai please note that the beta martini3 version is not correctly handling parameters for protonated AAs and/or HIS tautomers. If you use the final version (i.e. martini3001) instead you will...

@pckroon I already made a PR for a comment parsing utility in case you want to see how it could be done. #460 I'm already using it in some production...

@pckroon I don't see why 593? It just goes into an infinite loop. Shouldn't we purge 661ff? Or are you looking at a code with changed line numbering?

I would add one more item of discussion. Can we somehow figure out all AA names that are known to DSSP? It would be super useful if an error was...

@pckroon as we discussed we drop the rtp format completely, which in turn means that only ff-files are valid. So this approach by Jon would then make sense. Seeing that...