[AMBER] SHAKE problem

From: ABHIJEET CHOWDHURY <f2013854.pilani.bits-pilani.ac.in>
Date: Sat, 1 Oct 2016 17:10:07 +0530

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 - 05:00:03 PDT
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