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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Received on Fri Jan 09 2009 - 01:09:02 PST
