Thank you Jan. -Fabian
On Tue, May 22, 2012 at 6:54 PM, Fabian Casteblanco <fabian.castebla...@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 -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
