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 <[EMAIL PROTECTED]> 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
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