AMBER Archive (2009)

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

From: wei zhang (zwei11_at_hotmail.com)
Date: Tue Jan 13 2009 - 06:58:51 CST

Dear David,
Thanks for the message. Can I use ANTECHAMBER to construct the mixture of
Hexane/Hexene?
> Date: Wed, 7 Jan 2009 07:54:10 -0500> From: case_at_biomaps.rutgers.edu> To: amber_at_ambermd.org> Subject: [AMBER] Re: AMBER: questions about equilibram> > 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> > > _______________________________________________> AMBER mailing list> AMBER_at_ambermd.org> http://lists.ambermd.org/mailman/listinfo/amber
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