[gmx-users] editconf

Raj Badhan r.k.badhan at stud.man.ac.uk
Mon Dec 15 20:21:01 CET 2003

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.

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