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 Wed Jun 27 2018 - 22:30:03 PDT
