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.
