pdb2gmx does not report why chains of residues are teminated - Redmine #2370
In find_nc_ter(), the chain is terminated when a residue is found whose type does not match that of the rest of the chain. This happens frequently when users modify a residue and forget to change residuetypes.dat.
We should at least report the reason for the termination, so the user being prompted for a C terminus after the residue before the modified one can see why they are being prompted. Perhaps we should also suggest editing residuetypes.dat when this occurs.
(from redmine: issue id 2370, created on 2018-01-02 by mark.j.abraham, closed on 2018-02-28)
- Revision 541e7d05 by Erik Lindahl on 2018-01-10T09:51:31Z:
Improve pdb2gmx for nonstandard residue types If explicit non-blank chain identifiers are set, it will now be a hard error if the residue types in each chain do not match. For blank chain ID we still need to allow detection of non-chain parts, but this case too now provides more explicit output information. Fixes #2370. Change-Id: Ic70f4d91fddd80a22e91eb1a0672a15838966a75