Re: [AMBER] Benzene Stacking in AMBER

From: Thomas Cheatham <>
Date: Tue, 30 Nov 2010 19:00:54 -0700 (Mountain Standard Time)

> calculations. Interestingly for Benzene 'sandwiches' the AMBER force field
> is actually pretty good, due mostly to the VDW parameters and the
> electrostatic term. As opposed to PM3/PDDG which gives a totally repulsive

Sponer/Hobza also have some very nice papers with nucleic acid base
interactions that suggest that, despite the very simply MM model, the
AMBER force fields (OPLS-like vdw + RESP derived charges) well reproduce
high level QM...

AMBER mailing list
Received on Tue Nov 30 2010 - 18:30:03 PST
Custom Search