[gmx-users] Warning with L-BFGS minimization

[Tsjerk Wassenaar]

Hi Jochen,

It's probably the rvdw cutoff (from readir.c):

if (ir->eI == eiLBFGS && (ir->coulombtype==eelCUT || ir->vdwtype==evdwCUT)
     && ir->rvdw != 0) {
    warning("For efficient BFGS minimization, use switch/shift/pme
instead of cut-off.");
  }

Bummer!

Tsjerk

On 10/24/08, Jochen Hub <jhub at gwdg.de> wrote:
> Hi,
>
>  with l-bfgs minimzation, grompp always reports
>
>  WARNING 1 [file em.mdp, line unknown]:
>   For efficient BFGS minimization, use switch/shift/pme instead of cut-off.
>
>  even if the mdp gives
>  ; Method for doing electrostatics
>  coulombtype              = PME
>  rcoulomb_switch          = 0
>  rcoulomb                 = 1.
>
>  I could't find anything on that in the archive. Is that a known issue?
>
>  Cheers,
>  Jochen
>
>
>  --
>  ************************************************
>  Dr. Jochen Hub
>  Max Planck Institute for Biophysical Chemistry
>  Computational biomolecular dynamics group
>  Am Fassberg 11
>  D-37077 Goettingen, Germany
>  Email: jhub[at]gwdg.de
>  Tel.: +49 (0)551 201-2312
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-- 
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