If you google this error message, you get plenty of previous threads that
make suggestions (make sure you look at the whole conversation of those
threads):
http://archive.ambermd.org/201004/0173.html
http://archive.ambermd.org/200611/0161.html
HTH,
Jason
On Sun, Sep 23, 2012 at 2:32 AM, rosy stone <stonerosy.gmail.com> 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) was not accomplished,
> within 3000 iterations
> Note: this is usually a symptom of some deeper problem with the energetics
> of the system
>
> 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
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>
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Sun Sep 23 2012 - 00:30:02 PDT
