[gmx-users] Chemical Potential

Fabian Casteblanco fabian.casteblanco at gmail.com
Wed May 23 00:54:51 CEST 2012

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

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