Thanks a lot Tyler.
Rakesh Srivastava
Research Fellow
School of Computational & Integrative Sciences
Jawaharlal Nehru University, New Delhi-110067
India
On Wed, Jul 26, 2017 at 9:31 PM, Tyler Luchko (Lists) <
tluchko.lists.gmail.com> wrote:
> Hi Rakesh,
>
> The major difference between the different numbered versions of the Xvv
> file is support for energy/entropy decomposition in 3D-RISM. For 3D-RISM
> to carry out the temperature derivatives required for energy/entropy
> decomposition, it needs the temperature derivative of the solvent
> susceptibility function and a couple of other values. This was added in
> later versions of rism1d and the Xvv files were updated to accommodate this
> and fix some minor issues.
>
> In practice, if you use the current version of AmberTools you won’t need
> to worry about the Xvv version number. Temperature derivatives are on by
> default in rism1d, so you will have access to all of the features in
> 3D-RISM.
>
> As Dave said, supplying initial guesses to 3D-RISM is not an option at
> present.
>
> Tyler
>
> > On Jul 26, 2017, at 12:13 AM, Rakesh Srivastava <allahabad.21.gmail.com>
> wrote:
> >
> > 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 - 22:00:02 PDT
