Hi
LINMIN failure is not an error, and it only means that the line search
could not find any lower point on the surface.
Best Regards
Elvis
On Fri, 10 Jul 2020 at 16:54, Akshay Prabhakant <akshayresearch16.gmail.com>
wrote:
> Hello to the Amber community,
> I have observed that during minimisation, on using pmemd.cuda I might get
> the REPEATED LINMIN FAILURE error, which basically signals shooting up of
> some energy(might be bond, or vanderWaal's or any other). But on running
> the exact same mdin-input file, using sander, that error seems to get
> solved.
> My question is why is it so, has it got to do something with the way in
> which both the modules are written?If not, could somebody please provide an
> explanation?
>
> Thanking you in advance,
> Akshay Prabhakant.
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Received on Fri Jul 10 2020 - 04:30:04 PDT
