On Sun, Sep 15, 2024, Weerawarna Kurukulasooriy, Sandaruwani Tharaka [CHEM] via AMBER wrote:
>
>I’m doing a TI calculation to find the free energy change associated with
>mutating Nd to Yb in a box of ionic liquid [BMIM][ACT]. I’m using the
>pmemd version of amber with softcore potentials to Nd and Yb.
>
>I’m getting the following error message and am not sure what to do. Can
>someone explain to me why it is happening and what I can do to solve this?
As Amber error messages go, this one is exceedingly informative, and
suggests two methods to proceed. You don't indicate that you tried either
of them, or what happened.
Second, as noted before, a change from one metal ion to a different one
should not generally use of softcore potentials. Trying a TI calcuation
without softcore might be a good start.
...dac
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Received on Sun Sep 15 2024 - 20:00:02 PDT
