Chemical potential in the fluid would be almost exactly the sanme to a solvation calculation -- as long as you can count on it to be metastable enough to not crystalize / phase separate during the time of the simulation.
Chemical potential in the crystal is . . . harder. Check out the pseudo-supercritical path approach of Maginn as currently decent way to do this. We are writing a paper applying it in Gromacs, but we don't have the files and setup ready to share yet. On Tue, Aug 25, 2015 at 12:25 PM, Nathan K Houtz <nho...@purdue.edu> wrote: > Hello everyone, > > I am interested in calculating the change in chemical potential between a > metastable liquid, consisting or solvent and solute, and the crystal > structure of the pure solute. For instance, one system I am looking at is > tetrolic acid in CCL4 as my metastable liquid, and one of the polymorphs of > tetrolic acid as the final crystal structure. I have looked through a couple > tutorials on free energy calculations using gromacs, but I get the impression > that this type of calculation may be less routine than say a solvation free > energy which I came across. Can anyone tell me if this type of calculation is > possible in gromacs, and where else I could be looking for directions as to > how to proceed? > > Thank you, > Nathan > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a > mail to gmx-users-requ...@gromacs.org. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
