[gmx-users] How to let some atoms not move in some direction?

[David van der Spoel]

On Thu, 2002-08-22 at 08:49, zpxu wrote:
> Then, what's the difference between -DPOSRE and freeze group?
freezing (no motion at all), chapter 3 of the manual
position restraint (harmonic fluctuation around reference position)
chapter 4 of the manual.

> 
> ----- Original Message ----- 
> From: "Erik Lindahl" <lindahl at stanford.edu>
> To: "zpxu" <zp.xu at mf.mpg.de>
> Cc: <gmx-users at gromacs.org>
> Sent: Wednesday, August 21, 2002 7:53 PM
> Subject: Re: [gmx-users] How to let some atoms not move in some direction?
> 
> 
> > zpxu wrote:
> > > write them into posre.itp and define POSRE,
> > > 
> > > or creat a frozen group?
> > > 
> > 
> > Use a freeze group; you should find it covered in the manual, the mdp 
> > options webpage, and probably in the mailing list archive too (use the 
> > search facility).
> > 
> > Cheers,
> > 
> > Erik
> > 
> > 
> > 
> 
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-- 
Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel
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