Thank you for the suggestion. What I seem to be confused about is that some
of the ligands (Arginine for example) run without flaw every combination I
have tried, whereas for other ligands (CYS, HIS for example) seem to be
throwing these errors frequently.
On Fri, Nov 4, 2022 at 7:30 PM Thomas Cheatham <tec3.utah.edu> wrote:
>
> > However, it still shows the message about coordinate overflow as before.
> The five minimization steps run fine. The
> > error occurs in the 06md.in script (stage).
> >
> > Let me know what you think I should try next.
>
> As mentioned, print every step mdout and trajectory; look at mdout,
> visualize trajectory... --tec3
>
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Received on Sat Nov 05 2022 - 11:30:02 PDT
