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
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Feb 19 2018 - 15:00:02 PST
