[gmx-developers] 4-letter residue codes in PDB files

[Justin MacCallum]

> Unless PDB with 4-letter residue names is required for some external 
> program, choosing to write .gro files would circumvent the problem. This 
> approach should be preferred where possible, rather than add to the 
> chaos of standards-incompatible pseudo-PDB-format there is out there.
> 
> Mark

This is indeed the case. I'm working with external programs that require PDB files. As it stands, if I take a pdb file and run it through gromacs and my external utility, I then have to edit the file before gromacs will accept it again. Ideally gromacs should be willing to eat its own output.

Regards,
Justin

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Justin MacCallum
Post Doctoral Fellow
Department of Pharmaceutical Chemistry
University of California San Francisco