Okay. I will try the suggested and see if it works or not.
Thank you for all the suggestions.
Regards,
Abhijeet
On 1 Oct 2016 6:02 p.m., "Bill Ross" <ross.cgl.ucsf.edu> wrote:
> Your restraint weights are very high. I'm not sure if the high
> temperature is related. The output file ends before the SHAKE error as
> seen in TextEdit/osx. Have you visualized the trajectory? I would try
> weights of 1 and adjust/retry from there if that doesn't crash.
>
> Bill
>
>
> On 10/1/16 4:40 AM, ABHIJEET CHOWDHURY wrote:
> > Dear AMBER users,
> >
> > I am trying to simulate a RNA duplex in an implicit solvent with igb=5
> > but after some time into production, I get error saying
> >
> > " Coordinate resetting (SHAKE) cannot be accomplished,
> > deviation is too large
> > NITER, NIT, LL, I and J are : 0 2 233 677 678
> >
> > Note: This is usually a symptom of some deeper
> > problem with the energetics of the system."
> >
> > I am attaching the output file for more information. Can anyone
> > suggest where to look for problem.
> > PS: I had asked this question before but couldn't find that thread.
> >
> > Regards,
> > Abhijeet Chowdhury
> >
> >
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Received on Sat Oct 01 2016 - 08:00:03 PDT
