Thanks David.
Rakesh Srivastava
Research Fellow
School of Computational & Integrative Sciences
Jawaharlal Nehru University, New Delhi-110067
India
On Wed, Jul 26, 2017 at 12:41 PM, David Cerutti <dscerutti.gmail.com> wrote:
> Tyler can help you more than I can, but for a baseline the different .xvv
> files describe the correlation functions computed for different types of
> solvent (TIP-3P, SPC/E) based on equilibrium MD simulations. My developing
> understanding is that 1D-RISM then computes results based on the data in
> those files that can then be applied to the 3D-RISM problem. Initial
> guesses for the 3D-RISM solutions are not available at the moment, so far
> as I know.
>
> On Wed, Jul 26, 2017 at 1:55 AM, Rakesh Srivastava <allahabad.21.gmail.com
> >
> wrote:
>
> > Hello everyone,
> >
> > I want to know what are the basic differences among various versions of
> > .xvv file of solvent description because --polarDecomp option uses higher
> > versions. Another thing I want to know, is there any option to provide
> > initial guess of the solution to numerical solver in 3D RISM ?
> >
> > Thanks in advance.
> >
> > Rakesh Srivastava
> > Research Fellow
> > School of Computational & Integrative Sciences
> > Jawaharlal Nehru University, New Delhi-110067
> > India
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Received on Wed Jul 26 2017 - 00:30:03 PDT
