Thanks Tyler for your kind reply.
Rakesh Srivastava
Research Fellow
School of Computational & Integrative Sciences
Jawaharlal Nehru University, New Delhi-110067
India
On Tue, Feb 20, 2018 at 4:28 AM, Tyler Luchko (Lists) <
tluchko.lists.gmail.com> wrote:
> Hi Rakesh,
>
> At this time, constant pH calculations with 3D-RISM are not possible.
> However, you are still free to choose the protonation state of your
> molecule at the force field level, just as with any other implicit or
> explicit solvent.
>
> Hope this helps,
>
> Tyler
>
> > On Feb 18, 2018, at 9:55 PM, Rakesh Srivastava <allahabad.21.gmail.com>
> wrote:
> >
> > Hello all, I want to know that, is it possible to do 3d-rism calculation
> in
> > AMBER at certain pH other than 7.0 ?
> > Any support will be appreciated.
> > Thanks.
> >
> > Rakesh Srivastava
> > Research Fellow
> > School of Computational & Integrative Sciences
> > Jawaharlal Nehru University, New Delhi-110067
> > India
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> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
>
>
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Received on Mon Feb 19 2018 - 20:00:02 PST
