[gmx-users] Zn-NE2 bond restraint

David spoel at xray.bmc.uu.se
Mon Sep 5 21:54:13 CEST 2005

On Mon, 2005-09-05 at 13:17 -0500, Wei Fu wrote:
> Dear David,
>     Thanks so much for your reply on Zn - His-NE2 restraint.
>       You told me to restrain the bonds between zinc and two His-NE2
> for the zinc protease MD simulation, however, I would like to make
> sure 
> whether I correctly set up the restraint, so that I can SAFELY perform
> the production run. I simply added force on three atoms: Zn and two
> His-NE2, is this OK?? 
There are probably more ligands for the Zn?
ANyway if the Zn is only structural this is fine.

> Thanks again!!
> Linda
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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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