[gmx-users] energy minimization - double precision

[Tsjerk Wassenaar]

Hi Kota,

> Back Off! I just backed up wt_em.edr to ./#wt_em.edr.3#
> Low-Memory BFGS Minimizer:
>    Tolerance (Fmax)   =  1.00000e+01
>    Number of steps    =       500000
> Using 20 BFGS correction steps.
>
>    F-max             =          inf on atom 1
>    F-Norm            =          inf
>

Look closely to your output. You haven't started the minimization yet
and already you have an infinite force there. This likely means that
you have some serious overlaps. Check your input.

>
> Back Off! I just backed up wt_em.trr to ./#wt_em.trr.3#
> Step 0, Epot=-4.939505e+04, Fnorm=      inf, Fmax=      inf (atom 1)
> Step 1, Epot=         nan, Fnorm=      nan, Fmax= 0.000e+00 (atom 0)
>
> writing lowest energy coordinates.
>

Cheers,

Tsjerk

-- 
Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
Utrecht University
Padualaan 8
3584 CH Utrecht
The Netherlands
P: +31-30-2539931
F: +31-30-2537623