[gmx-users] Warning with L-BFGS minimization

[Berk Hess]

Hi,

The problem is you vdwtype setting, not coulombtype.

Berk


> Date: Fri, 24 Oct 2008 16:08:14 +0200
> From: jhub at gwdg.de
> To: gmx-users at gromacs.org
> Subject: Re: [gmx-users] Warning with L-BFGS minimization
> 
> Mark Abraham wrote:
> > Jochen Hub 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?
> > 
> > Maybe it's case-sensitive... try "pme"
> 
> No, same warning. :-(
> 
> Jochen
> 
> 
> 
> > 
> > Mark
> > _______________________________________________
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> > .
> > 
> 
> 
> -- 
> ************************************************
> 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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