it will help people help you if you share the input file for the MD run
that failed, and any details about how you built and equilibrated the
structure.
On Thu, Sep 22, 2016 at 11:49 AM, ABHIJEET CHOWDHURY <
f2013854.pilani.bits-pilani.ac.in> wrote:
> Dear AMBER users,
>
> I am trying to simulate a 22 mer RNA duplex in an implicit solvent. After
> few 100 picoseconds, SHAKE gets unstable and is unable to restrain the
> structure. The message displayed on screen suggests this may due to some
> deeper energitics problem. Can someone suggest where should I look for the
> problem.
>
> Thank You
>
> Regards,
> Abhijeet Chowdhury
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>
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Received on Thu Sep 22 2016 - 09:00:05 PDT
