[AMBER] nocut MD SHAKE error

From: Anupam Goel <goelan.uab.edu>
Date: Mon, 5 Jan 2015 21:14:20 +0000

Hi all

I am running a nocut MD using polyAT_gb_md1_nocut.in<http://polyat_gb_md1_nocut.in> as shown here http://ambermd.org/tutorials/basic/tutorial1/section4.htm and get the following error.

     Coordinate resetting (SHAKE) cannot be accomplished,
     deviation is too large
     NITER, NIT, LL, I and J are : 0 0 60 97 98

     Note: This is usually a symptom of some deeper
     problem with the energetics of the system.

Can you suggest which deviation is being talked about in the error?

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Received on Mon Jan 05 2015 - 13:30:02 PST