[gmx-users] multiple "define" statements...

[David van der Spoel]

On Fri, 6 May 2005, Ken Rotondi wrote:

>in the .mdp file. Is this allowable? E.g.
>
>define	= DFELXIBLE
>define	= DPOSRE
No, use
define = -DFLEXIBLE  -DPOSRE

Don't forget the - sign.

>if I wanted to do a minimization of SPC water while restraining the 
>protein atoms to their .pdb coordinates.
>
>Thanks,
>
>Ken
>
>
>K.S. Rotondi Ph.D.
>Research Fellow
>The Gierasch Laboratory
>Department of Biochemistry and Molecular Biology
>University of Massachusetts-Amherst
>Phone: 413-545-1250
>Fax;      413-545-3291
>
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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