Hi,
I would like to save all partial charges for nucleobases
> and phosphates and change them only for ribose
>
Just to tack on- for modifying just specific charges, you can restrain them
in RESP as in the tutorial here:
https://ambermd.org/tutorials/advanced/tutorial1/section1.htm
Specifically around section IV, where you can set the charges for the base
to be restricted to the original values, let the ring change only while
also setting the overall charge.
Best,
Kenneth
On Fri, Oct 2, 2020 at 11:31 AM David A Case <david.case.rutgers.edu> wrote:
> On Thu, Oct 01, 2020, Farkhad Maksudov wrote:
> >
> >How can I update charges for the ribose only, without changing charges on
> >nucleobase and phosphate, and at the same time keep total charge = -1?
> >Maybe there is a way in antechamber to constrain charge on certain atoms
> >during calculation of charges? Is there a special option (special flag?)
> >for that?
>
> The resp procedure allows you to constrain the charges of some atoms.
> You might also see if the R.E.D. server implements this option. (I've
> not done either myself, but am pretty sure it is possible.)
>
> ....dac
>
>
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Received on Fri Oct 02 2020 - 18:00:02 PDT
