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
