Editing residue list

Open maxscheurer opened this issue 8 years ago • 2 comments

~~Currently, we are reading atom types/names from a CHARMM parameter file, probably we can make a default list in the GUI and let the user add or change new atom types/names or even better: make a recognition scheme for types of atoms, as not all the users will have CHARMM topologies... While I'm writing this, I am thinking that the atom types stuff in the hbond recognition is really stupid and we should think of a better solution... Sorry, I will self-assign me to this task.~~

Furthermore, there must be a feature to add custom residues and their properties.

Jan 06 '17 10:01 maxscheurer

~~Probably, one can "deduce" the type of heteroatoms concerning their hydrogen bond properties...~~ e.g.:

OH* -> both
O[^H] -> donor
same for N

Mar 10 '17 00:03 maxscheurer

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

Apr 11 '17 20:04 maxscheurer