[AMBER] orientational restraints in MD simulation

From: Naomi Rose Latorraca <nlatorra.stanford.edu>
Date: Thu, 5 Nov 2015 08:34:12 +0000

Hi all,

Just a quick question - is it possible to impose orientational restraints in Amber? That is, if I'm concerned that a protein (that is particularly long along one dimension) will rotate about an axis on long time scales such that it could interact with its image in a neighboring box, could I impose some sort of restrain on the protein to prevent it from rotating within the simulation box, without actually imposing any distance or angular constraints on the protein itself? I'd like to run these simulations using gpu amber.

Thanks so much!


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Received on Thu Nov 05 2015 - 01:00:03 PST
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