[gmx-users] Re: Heat of Vaporization
Dr. Vitaly V. Chaban
vvchaban at gmail.com
Tue Aug 2 21:29:48 CEST 2011
> I wanted to know your ideas on calculation of heat of vaporization using a
> single phase run rather than running two separate simulations for liquid and
> 1- Two separate simulations for liquid and gas
> DHvap = <Ugas> - <Uliq> + RT
> 1a: <total liquid potential> - <*total* potential of a single chain in vacu
>> ( bond+angle+torsion + nonbonded interaction of chain with itself)
> 1b: *<total liquid potential> - < intra potential of a single chain in vacu
>> ( bond+angle+torsion) *
> 2- Single liquid phase run: (non need to run in vacu)
> 2a : DHvap = <total liquid potential> - < intra molecular potential terms in
> liquid phase> (same liquid phase simulation by adding up bond+angle+torsion
> 2a: In other worlds *DHvap= <Uliq-nonbonded (vdw+electrostatics)> *
> In my case the latter definition is giving much more accurate results than
> I would like to know your idea and comments on methods 1b and 2a.
> Appreciate your comments.
What is your system?
(1a) is what everyone does.
Dr. Vitaly V. Chaban, 430 Hutchison Hall, Chem. Dept.
Univ. Rochester, Rochester, New York 14627-0216
THE UNITED STATES OF AMERICA
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