[gmx-users] Re: Chemical Potential
fabian.casteblanco at gmail.com
Wed May 23 15:19:00 CEST 2012
Thank you Jan.
On Tue, May 22, 2012 at 6:54 PM, Fabian Casteblanco
<fabian.casteblanco at gmail.com> wrote:
> Hello community,
> I'm just trying to explore what kind of calculations one can do on
> polymer systems (pure or in water) in order to validate the force
> field works accurately for that system. I know there are basics such
> as density, volume, dH of vaporization, isothermal compressibility,
> heat capacity, etc. I've been reading about the particle insertion
> method to calculate chemical potentials. Since the chemical potential
> is simply the change in gibbs as the number of particles changes, can
> one use the g_bar method to simply insert/delete a molecule to/from
> the system?
> Anybody know an article where this or something similar was done? Thanks.
> Best regards,
> Fabian F. Casteblanco
> Rutgers University --
> Chemical Engineering
Fabian F. Casteblanco
Rutgers University --
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