How long did you equilibrate? Are you following any demos? Have you
graphed or otherwise noted the progression of temperature in the
previous run and this one? Have you searched the web for the error message?
Bill
On 11/16/19 12:48 AM, Airy Sanjeev wrote:
> Hello Amber Users,
>
> I want to run a production run but got the following error:
>
>
>
> *Coordinate resetting (SHAKE) cannot be accomplished, deviation is too
> large NITER, NIT, LL, I and J are : 0 0 11 15 16*
>
> Kindly help me in this regard.
>
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Received on Sat Nov 16 2019 - 01:00:02 PST
