Re: [AMBER] errror in heating

From: Bill Ross <ross.cgl.ucsf.EDU>
Date: Sun, 1 Aug 2010 22:56:46 -0700

> Coordinate resetting (SHAKE) cannot be accomplished,
> deviation is too large
> NITER, NIT, LL, I and J are : 0 2 1945 3878 3879

You should look at atoms 3878 3879 in your structure.

Bill

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Received on Sun Aug 01 2010 - 23:00:08 PDT
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