[gmx-developers] gromacs can't recognize residue name with four letters in some cases
X.Periole at rug.nl
Sat Aug 5 11:18:02 CEST 2006
> In my pdb file, some residues' names have four letters.
>When I use
> pdb2gmx, it works fine. The output gro file shows those
> four letters). When I use editconf -f *gro -o *pdb,
> recognize those residues with four letters. All
>residues' names in the
> output pdb file have only three letters. For those
>residues whose name
> have four letters, the last letter has been truncated.
>Please check it.
Why do they have four letters names ? Are they
residues ? If no you should be able to change their name
via a script or by hand with a text editor. In the case of
unconventional residues you should check weather they are
defined in the topology ffXXX.rtp and modify the names.
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