[gmx-users] Chemical Potential

Marzinek, Jan j.marzinek10 at imperial.ac.uk
Wed May 23 09:46:15 CEST 2012

Hi Fabian,

The tpi integrator will caluclate it for you when you simply add the extra molecule to your gro and topology:




From: gmx-users-bounces at gromacs.org [gmx-users-bounces at gromacs.org] on behalf of Fabian Casteblanco [fabian.casteblanco at gmail.com]
Sent: Tuesday, May 22, 2012 11:54 PM
To: gmx-users at gromacs.org
Subject: [gmx-users] Chemical Potential

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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