On Thu, Sep 17, 2015 at 1:35 PM, Hector A. Baldoni <hbaldoni.unsl.edu.ar>
wrote:
> Dear professors,
>
> Thank you very much for all the feedback. Like it was said deletebond
> would be a very helpful feature to my goal. I have one more question:
> suppose that after delete the desired bond length, a charge redistribution
> of -q over the target enzyme atom and +q over the target ligand atom is
> desired. it would be also possible to do it by ParmEd.
>
You can use the "change" command in ParmEd to change charges of a mask.
There's no "automated" charge redistribution, but you can do it by hand.
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Thu Sep 17 2015 - 11:00:09 PDT
