[gmx-users] mdrun error

[Mark Abraham]

So, that means either your starting configuration or your model physics
doesn't make sense. Which is it?

Mark


On Mon, Aug 25, 2014 at 6:52 AM, Lovika Moudgil <lovikamoudgil at gmail.com>
wrote:

> Thanks for reply Justin and Kester...Ya my geometry is getting distorted
> and I tried to change the coordinates of atom 19 i.e Hydrogen ...but the
> error is same!!!!
>
>
> Regards
> Lovika
>
>
> On Mon, Aug 25, 2014 at 7:09 AM, Kester Wong <Kester2014 at ibs.re.kr> wrote:
>
> > Dear Lovika,
> >
> >
> > Have you looked into atom 19 specifically? Perhaps, changing the
> > coordinate of atom 19  manually, and let it do another minimisation run
> > would solve the issue?
> >
> >
> >
> > Regards,
> >
> > Kester
> >
> >
> > --------- 원본 메일 ---------
> >
> > *보낸사람* : Lovika Moudgil <lovikamoudgil at gmail.com>
> > *받는사람* : <gmx-users at gromacs.org>
> > *받은날짜* : 2014년 8월 24일(일) 18:28:06
> > *제목* : [gmx-users] mdrun error
> >
> > Hi everyone ,
> >
> > Need some help .I have got an error in my mdrun . Upto grompp every thing
> > was fine but when I give command for mdrun ,It stops with this ...
> > Steepest Descents:
> >    Tolerance (Fmax)   =  1.00000e+03
> >    Number of steps    =        10000
> > Step=   14, Dmax= 1.2e-06 nm, Epot=  2.08534e+18 Fmax=         inf,
> atom= 19
> > Energy minimization has stopped, but the forces have not converged to the
> > requested precision Fmax < 1000 (which may not be possible for your
> system).
> > It stopped because the algorithm tried to make a new step whose size was
> too
> > small, or there was no change in the energy since last step. Either way,
> we
> > regard the minimization as converged to within the available machine
> > precision, given your starting configuration and EM parameters.
> >
> > Double precision normally gives you higher accuracy, but this is often
> not
> > needed for preparing to run molecular dynamics.
> > You might need to increase your constraint accuracy, or turn
> > off constraints altogether (set constraints = none in mdp file)
> >
> > writing lowest energy coordinates.
> >
> >
> > Steepest Descents converged to machine precision in 15 steps,
> > but did not reach the requested Fmax < 1000.
> > Potential Energy  =  2.0853354e+18
> > Maximum force     =            inf on atom 19
> > Norm of force     =  1.7429674e+18
> >
> > constraints are all ready none ...Please help me what should I do to
> solve
> > this .
> > Thanks and Regards
> > Lovika
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