AMBER Archive (2009)

Subject: Re: [AMBER] Steered MD.....SHAKE error!!

From: case (case_at_biomaps.rutgers.edu)
Date: Fri Jul 17 2009 - 07:01:03 CDT

On Fri, Jul 17, 2009, Hlengisizwe Ndlovu wrote:
>
> vlimit exceeded for step 80727; vmax = 33.2222
>
> Coordinate resetting (SHAKE) cannot be accomplished,
> deviation is too large
> NITER, NIT, LL, I and J are : 0 5 745 1522 1523
>
> Note: This is usually a symptom of some deeper
> problem with the energetics of the system.
>
> The odd thing is that sometimes the SMD simulations do go to
> completion without the error
> and sometimes they dont...depending on pulling velocity used!!!

Sounds like you are at the edge of having too strong a pulling force. Does
the problem go away if the SMD forces are made weaker?

...dac

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