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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Received on Wed Jun 11 2008 - 06:07:35 PDT
