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 -- 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
