[gmx-users] energy minimization - not converge

[Tsjerk Wassenaar]

Hi Leila,

Where does it say that you encountered an error?
You also could've checked the wiki/mailing lists for this and found
that this is normal and sufficient for starting an MD simulation.

Cheers,

Tsjerk

On Wed, Nov 11, 2009 at 9:10 AM, leila karami <karami.leila1 at gmail.com> wrote:
> Hi
>
> I want to do energy minimization but follow subject is came up:
>
> writing lowest energy coordinates.
>
> Back Off! I just backed up ooo.gro to ./#ooo.gro.5#
>
> Steepest Descents did not converge to Fmax < 2000 in 101 steps.
> Potential Energy  = -3.2421097e+05
> Maximum force     =  1.4766100e+04 on atom 1441
> Norm of force     =  2.5146213e+02
>
> my em.mdp file is:
>
> cpp                 =  /usr/bin/cpp
> define              =  -DFLEX_SPC
> constraints         =  none
> integrator          =  cg
> nsteps              =  100
> ;
> ; Energy minimizing stuff
> ;
> emtol               =  2000
> emstep              =  0.01
>
> nstcomm             =  1
> ns_type             =  grid
> rlist               =  1
> rcoulomb            =  1.0
> rvdw                =  1.0
> Tcoupl              =  no
> Pcoupl              =  no
> gen_vel             =  no
>
> I changed nsteps to 1000, 2000 and 10000. also I changed emtol to 500 but
> same error came up again.
> please guide me
>
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-- 
Tsjerk A. Wassenaar, Ph.D.

Computational Chemist
Medicinal Chemist
Neuropharmacologist