[gmx-users] multiple time step algorithm

[Berk Hess]

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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