Add charmm data for NCAP and CCAP mappings

marrink-lab / vermouth-martinize

Describe and apply transformation on molecular structures and topologies

Apache License 2.0

86 stars 38 forks source link

Closed pckroon closed 1 year ago

pckroon commented 1 year ago

Fixes the other half of #472, together with #476.

pckroon commented 1 year ago

are the names the CHARMM names?

Probably not. Where could I find those? Are they standardized to begin with?

If not does it matter? I think not really does it?

Not really I think.

If the above answer is no, can we dump the same files into the amber modifications?

Sure.

Did you test the files?

Small scale, yes. I ran m2 with 1ubq with these termini and checked the itp