[going back on-list]
How long into the run did it occur? Did the temperature start the same
as the previous run? How quickly did it spike? Have you saved energies
for every step before the event, and made a frame by frame movie and
inspected the atoms in question (15 and 16)? What molecule(s) are they
in? What atom types?
On 11/16/19 1:05 AM, Airy Sanjeev wrote:
> I have equilibrated for 200 ps, yes I have noted the progress of
> temperature and also searched the web for error message. I even used
> iwrap=1 and nmropt=0. But could not rectify the error. Please suggest
> me any help so that I can rectify the error.
>
> On Sat, Nov 16, 2019 at 2:24 PM Bill Ross <ross.cgl.ucsf.edu
> <mailto:ross.cgl.ucsf.edu>> wrote:
>
> 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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>
>
>
> --
> with best regards,
> Airy Sanjeev, PhD
> Post Doctoral Fellow
> Indian Institute of Technology Guwahati, Guwahati
> Assam-781039, India
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Received on Sat Nov 16 2019 - 02:00:02 PST
