Possible bug in itp2rtp

[recombinatrix]

From some testing last week, there may be an occasional uncaptured error in ITP2RTP.

It looks like at least some of time, ITP2RTP is outputting both proper and improper dihedrals under the [ dihedrals ] header, instead of splitting them between[ dihedrals ] and [ impropers ].

If this is not corrected manually in aminoacids.rtp, this causes improper dihedrals generated with pdb2gmx to be improperly formed, which results in errors during grompp.

I think this is low priority for now, but we should fix it before the next version.

More details to follow.

[recombinatrix]

Also ITP2RTP should put the residue name at the top of the output rtp file