AMBER Archive (2009)
Subject: [AMBER] 2 restraints with different force constants
From: Aust, Susanne (saust_at_ipb-halle.de)
Date: Fri Jun 19 2009 - 02:14:50 CDT
I like to run a MD simulation (Amber10) on an enzyme-ligand complex.
Here the active site with zinc, 3 coordinated amino acis an a part of the
ligand should be frozen. The rest of the protein should be in the first MD
restrained with a force constant of 10, in a second MD a force constant of 1.
How I can combine these restraints with different force constants (active
site = frozen (restrainted_wt=50) and rest of protein restrained_wt=10)?
I couldn't find any hint in the mailing list or manual.
Thanks for your help!
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