[gmx-users] multiple time step algorithm

[Erik Marklund]

Hi,

I like the idea of having multiple time step in gromacs, but many 
analysis tools would need a lot of rewriting, which would require more 
work than changing mdrun. Or am I wrong?

Berk Hess skrev:
> Hi,
>
> Our philosophy up till now has been to remove the fastest motions
> (using constraints and virtual sites) allowing for a larger time step,
> instead of using a multiple time step algorithm.
>
> Having a multiple time step algorithm would be nice, but this
> would cause a lot more communication in the parallelization.
> It would also make the code more complicated than it already is.
>
> Berk.
>
>
> ------------------------------------------------------------------------
> > From: cristina.greco at studenti.unipd.it
> > Date: Tue, 13 May 2008 12:16:04 +0200
> > To: gmx-users at gromacs.org
> > Subject: Re: [gmx-users] multiple time step algorithm
> >
> > Dear David av der Spoel
> >
> > Thanks for answering. I was just curious to know why you chose not 
> to implement them.
> > Have a nice day
> >
> >
> > On Tue, 13 May 2008 12:00:43 +0200, David van der Spoel said:
> > >
> > > Cristina GRECO wrote:
> > > > Dear Gromacs users and developers,
> > > >
> > > > it seems to me that Gromacs does not allow for multiple time 
> step nor
> > > adaptive timestep MD. Is that correct or did I miss something? If 
> that's
> > > true what's the reason ? For example, would there be problems in 
> running
> > > such algorithm in parallels?
> > > >
> > > > Thanks to all
> > >
> > > Because no one implemented it.
> > >
> > > >
> > > > Cristina Greco
> > > >
> > > >
> > > > 
> ------------------------------------------------------------------------
> > > >
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> > >
> > > --
> > > David van der Spoel, Ph.D.
> > > Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala 
> University.
> > > Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. Fax: +4618511755.
> > > spoel at xray.bmc.uu.se spoel at gromacs.org http://folding.bmc.uu.se
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-- 
-----------------------------------------------
Erik Marklund, PhD student
Laboratory of Molecular Biophysics,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,    75124 Uppsala, Sweden
phone:    +46 18 471 4537        fax: +46 18 511 755
erikm at xray.bmc.uu.se    http://xray.bmc.uu.se/molbiophys