Hi Abdul,
1 M calcium chloride will like be difficult to converge, if it converges at all. Section 7.3.1 (Amber 20) does contain all of the advice I have. The only thing I can suggest is to start with the KH closure and progressively adjust the parameters of the liquid, making sure that the old `.sav` file is used as the starting guess (this is automatic if the .`sav` file is in the same directory). I would try 1) slowly increasing the concentration of the ions and 2) set the ion charges to 0 and slowly increase them. If you can get this to work with KH, then you can try using that as a guess for higher order closures, though this becomes increasingly difficult.
Also, make sure that you decrease the concentration/density of the water in accord with the amount of salt you are adding.
Hope this helps,
Tyler
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‐‐‐‐‐‐‐ Original Message ‐‐‐‐‐‐‐
On Tuesday, January 4th, 2022 at 6:34 AM, ABDUL BASIT <abdul48_sit.jnu.ac.in> wrote:
> Dear AMBER community,
>
> I am running a 1D-RISM calculation with 1M calcium chloride with changed
>
> water density. The calculation could not converge with SPC/E and TIP3P
>
> water models though I changed input parameters as mentioned in section
>
> 7.4.1 of the Amber 20 manual.
>
> I want to know what else we can do to converge the calculation?
>
> Sincerely
>
> Abdul Basit
>
> Research Fellow
>
> School of Computational & Integrative Sciences
>
> Jawaharlal Nehru University, New Delhi-110067
>
> India
>
> AMBER mailing list
>
> AMBER.ambermd.org
>
> http://lists.ambermd.org/mailman/listinfo/amber
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Received on Tue Jan 04 2022 - 12:30:02 PST
