[AMBER] harmonic restraint

From: Nadia Li <amber.nadiali.gmail.com>
Date: Wed, 27 Aug 2014 17:00:42 -0700

Dear Amber users,

I am running amber on a protein-ligand complex. The ligand binding site is
a rather flat, exposed surface, and thus in the production run, after about
10ns, the ligand moved away from the site. To avoid this, I am thinking to
add a small harmonic restraint (like 1 kal/mol?) to the ligand in the
production run.
Does anyone have experience with this kind of problem? It will be much
appreciated if anyone could give some suggestions.

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Received on Wed Aug 27 2014 - 17:30:02 PDT
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