[gmx-users] editconf

Nguyen Hoang Phuong phuong at theochem.uni-frankfurt.de
Tue Dec 16 08:37:01 CET 2003

On Mon, 15 Dec 2003, Raj Badhan wrote:

> Hope someone could offer some advice.
> When converting GRO to PDB via editconf -f x.gro -o x.pdb
> we notice that if, for example, we have a ligand present, editconf
> seems to corrupt the bonds on the ligands and analysis of the PDB
> file shows that editconf changes the x coords. to a huge values
> compared to the original gro files.
> Any ideas why this is occuring? This clearly is not a viewer issue,
> so is there something we are doing wrong when converting?
> Many thanks for any advice you could offer.
> Raj Badhan
> Postgraduate researcher
> School of Pharmacy and Pharmacetical Science
> The University of Manchester
> Manchester, UK.

You may try with trjconv -f x.gro -o x.pdb


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