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.
Mark
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