AMBER Archive (2007)

Subject: Re: AMBER: LES

From: Carlos Simmerling (carlos.simmerling_at_gmail.com)
Date: Thu May 31 2007 - 08:35:57 CDT

that's odd. have you tried looking at the prmtop/inpcrd in something like
VMD?
make sure that it looks like what you want.

are you doing anything very different from the test case, such as a very
large
system, or lots of copies, or copying a very large region? Is anything about
the
MD run different from the test, such as using GB, restraints, etc?

On 5/31/07, Urszula Uciechowska <urszula.uciechowska_at_pharmazie.uni-halle.de>
wrote:
>
> Yes LES test works properly,
>
>
>
>
>
> > did the LES test case work properly?
> >
> > On 5/31/07, Urszula Uciechowska <urszula.uciechowska_at_pharmazie.uni-
> > halle.de>wrote:
> > >
> > > Dear Amber users,
> > >
> > > I am trying to run sander.LES simulations, I did the non-Les
> > simulations> and now I would like
> > > to carry out the Les (using sander.Les). I created LES.prmtop and
> > > LES.incrd
> > > My problem is that after running sander.LES I am getting empty
> > out file
> > > and nothing more so I
> > > dont even know what is wrong. Maybe someone had similar problem?
> > >
> > > Thanks for any advices
> > >
> > > Urszula Uciechowska
> > >
> > >
> > > MSc.PhD Student
> > > Medicinal Chemistry Group
> > > University of Halle-Wittenberg
> > >
> > >
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