[gmx-users] Re: Chemical Potential

[Fabian Casteblanco]

Thank you Jan.

-Fabian

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



-- 
Best regards,

Fabian F. Casteblanco
Rutgers University --
Chemical Engineering