Thanks a lot, Tyler for your help.
Rakesh Srivastava
Research Fellow
School of Computational & Integrative Sciences
Jawaharlal Nehru University, New Delhi-110067
India
On Thu, Jun 28, 2018 at 9:50 PM Tyler Luchko (Lists) <
tluchko.lists.gmail.com> wrote:
> Hi Rakesh,
>
> The default for for rism1d is to output a restart file (see the ksave
> keyword in the manual). If a restart file is present when rism1d is run,
> it is automatically used. You can use this to restart from a previously
> converged solution with the same species but different parameters. Really,
> only the number of sites and the number of grid points needs to be the same.
>
> Hope this helps,
>
> Tyler
>
> > On Jun 27, 2018, at 11:02 PM, Rakesh Srivastava <allahabad.21.gmail.com>
> wrote:
> >
> > Hello Tyler, I am still facing convergence issue. Can you suggest me
> > something for it, like a way to provide the numerical solver a starting
> > guess of solution from a previously converged calculation?
> >
> > Thanks again.
> >
> > Rakesh Srivastava
> > Research Fellow
> > School of Computational & Integrative Sciences
> > Jawaharlal Nehru University, New Delhi-110067
> > India
> >
> >
> >
> > On Thu, Jun 28, 2018 at 10:30 AM Rakesh Srivastava <
> allahabad.21.gmail.com>
> > wrote:
> >
> >> Thanks, Tyler for your help.
> >>
> >> Rakesh Srivastava
> >> Research Fellow
> >> School of Computational & Integrative Sciences
> >> Jawaharlal Nehru University, New Delhi-110067
> >> India
> >>
> >>
> >>
> >> On Wed, Jun 27, 2018 at 10:30 PM Tyler Luchko (Lists) <
> >> tluchko.lists.gmail.com> wrote:
> >>
> >>> Hi Rakesh,
> >>>
> >>> It sounds like you are trying to use a primitive model of an
> electrolyte
> >>> solution. This can be done with rism1d but you will need make some
> >>> adjustments. The dielectric constant you have set applies only if you
> have
> >>> a polar molecule, like water, in the solution. For the primitive
> model, you
> >>> should use theory=‘xrism’ and divide the charges of your ions by
> sqrt(78.5)
> >>> in the MDL file.
> >>>
> >>> If you are still having problems with convergence, please look at the
> >>> ‘Solution Convergence’ section of the manual on page 106.
> >>>
> >>> Hope this helps,
> >>>
> >>> Tyler
> >>>
> >>>> On Jun 26, 2018, at 11:14 PM, Rakesh Srivastava <
> allahabad.21.gmail.com>
> >>> wrote:
> >>>>
> >>>> Hello all,
> >>>>
> >>>> I want to perform rism1d calculation for a very asymmetrical ionic
> >>> system.
> >>>> I have prepared mdl parameters files for two asymmetric ions but the
> >>>> numerical procedure for rism1d does not converge rather the resid
> >>> parameter
> >>>> in out file shows oscillatory behavior (I am using KH closure and
> >>>> dielectric constant 78.5 but only two species in the system, no
> explicit
> >>>> water).
> >>>>
> >>>> My question is, whether there is a way to provide an initial guess for
> >>>> numerical solver from some previously converged less asymmetric system
> >>> so
> >>>> that the chances of convergence could be increased?
> >>>>
> >>>> Any help will really mean a lot.
> >>>>
> >>>> Thanks.
> >>>>
> >>>> Rakesh Srivastava
> >>>> Research Fellow
> >>>> School of Computational & Integrative Sciences
> >>>> Jawaharlal Nehru University, New Delhi-110067
> >>>> India
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Received on Fri Jun 29 2018 - 01:00:02 PDT
