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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Received on Tue Jan 11 2011 - 11:30:04 PST
