AMBER Archive (2008)

Subject: AMBER: Calcium and Magnesium LJ parameters

From: Daniel Smith (das92_at_pitt.edu)
Date: Mon Jun 09 2008 - 18:02:28 CDT

Hello,

Where do the Lennard-Jones parameters in GAFF/ff99 come from?
Specifically, I am curious as to:

1. Should I run Quantum Chemistry simulations to get accurate LJ parameters?

2. Would changing the LJ parameters to values derived in QM simulations
destroy the self-consistency of the force fields?

Thanks,
Daniel Smith

Department of Mathematics
University of Pittsburgh
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