[AMBER] Torsional parameters for S-C-C-N bond

From: Millen, Andrea <andrea.millen.uleth.ca>
Date: Mon, 17 Jan 2011 16:45:39 -0700



I have a question about force field parameterization. I have a system
that contains a "S-C-C-N" torsion angle which I need GAFF torsional
parameters for. I have seen a couple of methods for doing this in the
literature, such as scaling existing (GAFF) parameters from similar
systems to approximate the QM energy profile for rotation about the
angle, or methods based on minimizing the squared difference between the
MM and QM energies.


What method is recommended? Thank you for any insights,


Andrea Millen

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Received on Mon Jan 17 2011 - 16:00:04 PST
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