You're running in vacuum? What do your input files look like? How many
atoms are in your system?
On Tue, Jan 11, 2011 at 2:05 PM, Jan Wahl <JanWahl.gmx.de> wrote:
> Hi Ben,
> thanks for your reply. I#m not usin g any solvat model so it has to be an
> xmin error.
>
> But thanks a lot anyway
>
>
> Jan
>
>
> -------- Original-Nachricht --------
> > Datum: Tue, 11 Jan 2011 11:38:32 -0500
> > Von: Ben Roberts <ben.roberts.geek.nz>
> > An: AMBER Mailing List <amber.ambermd.org>
> > Betreff: Re: [AMBER] LINMIN FAILURE using amber 11
>
> > Hi Jan,
> >
> > On 11/1/2011, at 10:22 a.m., Jan Wahl wrote:
> >
> > > Thank you very much for your help.
> > >
> > > I'm going to try to use XMIN instead of the standard minimizer but i
> > will get now an error
> > >
> > >
> > > ERROR in load_lbfgs(): YS=0
> > >
> > >
> > > some ideas???
> >
> > I've used XMIN before and have received this error. It's common with
> > explicit solvent. You're likely to struggle with XMIN unless you either
> (a)
> > freeze all or most solvent molecules, or (b) minimise using implicit
> solvent
> > (Generalised Born or Poisson-Boltzmann).
> >
> > Hope that helps,
> >
> > Ben
> >
> > --
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> >
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--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
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Received on Tue Jan 11 2011 - 11:30:06 PST
