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 - 00:30:02 PDT
