AMBER Archive (2007)

Subject: RE: AMBER: Heat of Vaporization

From: Falck da Silva Eirik (Eirik.F.daSilva_at_sintef.no)
Date: Tue May 15 2007 - 15:00:31 CDT

>Dear Amber Users,
>I would like to know how to do a md simulation with cutoff set to 0.
>Thanks in advance.
>
>Rita Leite

A comment and a question on the heat of vaporization:

While the paper cited by David Case (Horn, Swope el al. 2004) probably presents the most correct calculation of enthalpy of vaporization,
I believe the “traditional” form without the corrections can be useful in many contexts.

The simple form is ( see for example Jorgensen, Maxwell and Tirado-Rives 1996):
delta H vap = E intra(g) - (E intra(l) + E inter(l)) + RT

Applying all the corrections from the Horn, Swope et al. paper for another solvent than water is probably also not trivial.

Then to my question:
One of the corrections in the TIP4P-Ew model is a long-range LJ correction.
Does Amber 9 include such a energy correction in the energy it outputs?

Sincerely
Eirik da Silva

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