[gmx-users] Regarding change in residue name during conversion from pdb 2 gro file

[Mark Abraham]

Hi,

That's a non-standard pdb file (see ATOM
http://deposit.rcsb.org/adit/docs/pdb_atom_format.html) so not too
surprising. I'd complain at whoever generated it, and change the name of
the rtp entry.

Mark

On Mon, 26 Jun 2017 18:01 Dilip H N <cy16f01.dilip at nitk.edu.in> wrote:

> Hello all,
> I have a .pdb file with residue name as DMAM , so while i try to convert
> the .pdb file into .gro file by the command :-
> gmx editconf -f abc.pdb -o abc.gro
> the .gro file is generated but the residue name is being changed to
> DMA...which during the simulation mixture setup gives errors as residue not
> found it residue topology...
> So how do i avoid this residue name getting changed during the conversion
> from .pdb file to .gro file...??
>
> Thank you
>
> --
> With Best Regards,
>
> DILIP.H.N
> Ph.D Student
>
>
>
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