Dear All,
I was running Amber MD (with Sander) simulation for a NMR structure with all the NMR restraints. During heating cycle I encountered following error at the end of my output file:
##############################################################
vlimit exceeded for step 331127; vmax = 20.0590
vlimit exceeded for step 331130; vmax = 21.4621
vlimit exceeded for step 331140; vmax = 43.9731
vlimit exceeded for step 331141; vmax = 248.8721
Coordinate resetting (SHAKE) cannot be accomplished,
deviation is too large
NITER, NIT, LL, I and J are : 0 1 1265 2508 2509
Note: This is usually a symptom of some deeper
problem with the energetics of the system.
##############################################################
Looking at the structure I don't see any obvious reason why the program crashed in this way.
Can anybody suggest any clue for this?
Thank you in anticipation.
With best regards,
Rahul
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Received on Tue Feb 07 2012 - 07:30:03 PST
