[gmx-users] Tethering

[Joanne Hanna]

I am probably going to show my ignorance now but want i want to do is allow the protein to move slightly but always back to the same place, so as to remove any unfavourable waters.

Joanne Hanna
Department of Chemistry
University of Warwick
Coventry
CV4 7AL

J.F.Hanna at warwick.ac.uk
jfhanna at gmail.com
>>> spoel at xray.bmc.uu.se 05/06/05 15:22 PM >>>
On Fri, 6 May 2005, Joanne Hanna wrote:

>Hi
>
>could anybody please tell me a way to tether my protein, rather than freeze it. I want to run an MD simulation with my enzyme and ligands tethered whilst allowing the solvent to move freely.
>
do you mean with position restraints?

>Thanks
>Jo
>
>Joanne Hanna
>Department of Chemistry
>University of Warwick
>Coventry
>CV4 7AL
>
>J.F.Hanna at warwick.ac.uk
>jfhanna at gmail.com
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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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