Hi,
This usually indicates your system is not adequately minimized. You could
also try visualizing the system to see if there is an issue specific to
atoms i and j.
-Dan
On Wednesday, September 19, 2012, rosy stone wrote:
> Dear Amber users,
>
> During my MD run I got such as error about shake, please see below
>
> vlimit exceeded for step 0; vmax**********
> Coordinate resetting (SHAKE) cannot be accomplished,
> deviation is too large
> NITER, NIT, LL, I and J are : 0 4 701 2080 2081
>
> my input file was:
>
> ntx=1, irest=0, ntpr=1000, ntwx=1000, ntwr=10000,
> ntf=2, ntb=2, cut=9.0, nsnb=10,
> ntr=0,
> imin=0, nstlim=1000000, dt=0.002,
> tempi=50.0, temp0=300.0, ig=71277,
> ntt=1,tautp=0.5, vlimit=20,
> ntp=1, pres0=1.0, comp=44.6, taup=0.2,
> ntc=2, tol=0.00005,
> &end
>
> Any suggestions please
>
> with regards
>
> rosy
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--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 201
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
(801) 585-9119 (Fax)
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Received on Wed Sep 19 2012 - 05:00:03 PDT
