[gmx-users] Zn-NE2 bond restraint

Wei Fu fuwei at adrik.bchs.uh.edu
Mon Sep 5 20:17:59 CEST 2005

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?? 

Thanks again!!

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