AMBER Archive (2005)

Subject: Re: AMBER: Why are some of the Lennard-Jones coeffs 0 ?

From: Thomas E. Cheatham, III (cheatham_at_chpc.utah.edu)
Date: Wed Aug 31 2005 - 12:53:38 CDT


> Following my previous question, why are some of the coefficients 0 ?
> If every atom has an epsilon and sigma associated with it and if we
> follow the Lorentz/Berthelot mixing rules, why would the combined
> epsilon and sigma of any two atoms be 0?

Not every atom has a vdw term; for example, in the TIP3P water model there
is no vdw on the hydrogen atoms.

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