[gmx-users] Script for coverting ITP and gro file to Autodock pdbqs

Mark Abraham Mark.Abraham at anu.edu.au
Tue Nov 28 02:47:14 CET 2006

raja wrote:
> Hi gmxions,
> I want to use charge information contained in itp file produced in
> gromacs for docking purpose (Autodock). Kindly share a script if anyone
> written to convert information content from gromacs protein's itp (for
> charge) and gro (coordinate) information to autodock pdbqs or pdbq
> formated one.

This sounds like a good exercise for learning how to use Perl. Get the 
file format descriptions and read a few chapters of a Perl reference.


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