‐‐‐‐‐‐‐ Original Message ‐‐‐‐‐‐‐
On Tuesday, July 27th, 2021 at 2:16 PM, David A Case <dacase.chem.rutgers.edu> wrote:
> On Wed, Jul 28, 2021, angad sharma wrote:
> > /
> >
> > &SPECIES
> >
> > DENSITY=0.2d0,
> >
> > MODEL="$AMBERHOME/dat/rism1d/model/CU.mdl"
>
> If this is divalent copper (Cu2+), then you are probably stuck: it is
>
> generally very hard to converge high concentrations of divalent ions; and
>
> 0.2 M counts as a "high concentration" here. You can try lower
>
> concentrations to see what works, but that may not serve your purposes.
>
> Others on the list may have some hints about how to get difficult problems
>
> to converge.
If you haven't read it already, I suggest looking at section 7.3.1 of the Amber 21 manual (page 118). This details a number of strategies you can use to try to converge difficult systems. That said, the default parameters are usually pretty robust, especially with the KH closure, so it is possible that none of these strategies will work.
Tyler
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Received on Wed Jul 28 2021 - 10:30:02 PDT
