[gmx-users] restrain a part of ions!

[David van der Spoel]

On Wed, 2003-11-12 at 13:48, nanyu101 at sina.com wrote:
> Dear gmx-users,
> 
>    How can I restrain only a part of ions in my system, such as Ca2+ and CL-. If I want to restrain Ca2+, can I use this method in my posre.itp/
> 
> [ position_restraints ]
> ;  i funct       fcx        fcy        fcz
>    CA    1       1000        1000       1000
> 
you need to give the atom number here.
Chpater 5.
> many thanks..
> Best wishes,
> nanyu
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assist. 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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