Hi,
On Aug 15, 2006, at 9:49 AM, Berk Hess wrote:
I do not think there is an error in ffG53a6.rtp for TRP.
OPLS and GROMOS use different approaches to keep
rings planar.
I don't know which force field would be closest to reality.
But I think slighlty more or less rigid rings will have little
influence on the properties of proteins.
It's definitely worth remembering that out-of-plane torsions in most
force fields are just rough guesses. All the digits in
ffoplsaabon.itp are artificial - translate them to kcal and most
impropers will be 1 or 1.1 kcal/mol, which says something about the
accuracy.
Cheers,
Erik
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