[gmx-users] Energy minimization has stopped....

[jkrieger at mrc-lmb.cam.ac.uk]

What does your curve look like? What parameters are you using in the mdp?
How big is your system and what kind of molecules are in there? Providing
this kind of information would help people work out what the problem is.

Then again it may be ok that the minimisation has converged without
reaching the Fmax cutoff. 20000 is a large number of steps.

> Hi,
>   Whenever I am trying to do position retrained MD run, It has been
> stopped
> at middle of the MD run. I have given the following error. Can you please
> suggest me something to resolve this error?
> Energy minimization has stopped, but the forces havenot converged to the
> requested precision Fmax < 100 (whichmay not be possible for your system).
> It
> stoppedbecause the algorithm tried to make a new step whose sizewas too
> small, or there was no change in the energy sincelast step. Either way, we
> regard the minimization asconverged to within the available machine
> precision,given your starting configuration and EM parameters.
>
> Double precision normally gives you higher accuracy, butthis is often not
> needed for preparing to run moleculardynamics.
>
> writing lowest energy coordinates.
>
> Steepest Descents converged to machine precision in 20514 steps,
> but did not reach the requested Fmax < 100.
> Potential Energy  = -9.9811250e+06
> Maximum force     =  6.1228135e+03 on atom 15461
> Norm of force     =  1.4393512e+01
>
> gcq#322: "The Feeling of Power was Intoxicating, Magic" (Frida Hyvonen)
>
> --
> Kalyanashis Jana
> email: kalyan.chem.in at gmail.com
> --
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