Re: [AMBER] REPEATED LINMIN FAILURE

From: Sharif Nada <s.nada.uq.edu.au>
Date: Fri, 10 Jul 2020 21:39:32 +0000

Hello,

If you are able to provide your input file that may help.

Sharif

´╗┐On 10/7/20, 9:24 pm, "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 - 15:00:02 PDT
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