AMBER Archive (2009)

Subject: [AMBER] Re: AMBER: questions about equilibram

From: David A. Case (
Date: Wed Jan 07 2009 - 06:54:10 CST

On Tue, Jan 06, 2009, wei zhang wrote:
> Is anyone done this befor? Is anyone can show me how to construction a box of
> hexene/hexane mixture.

Google for the "packmol" program, which can be useful in getting
starting configurations.

> And is Amber can do a simulation for VLE(vapour liquid equilibram) with ternary

Amber can compute free energies of vaporization (and hence vapor
pressures and boiling points, etc.), as illustrated here (for example):

%A H.W. Horn
%A W.C. Swope
%A J.W. Pitera
%T Characterization of the TIP4P-Ew water model: Vapor pressure and
%boiling point
%J J. Chem. Phys.
%V 123
%P 194504
%D 2005

...good luck...dac

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