Lindemann criterion might be easier. See For example, * Materials science: Melting from within Nature 413, 582-583 (11 October 2001) | doi:10.1038/35098169 Robert W. Cahn
On 14 January 2014 15:35, Golshan Hejazi <golshan.hej...@yahoo.com> wrote: > Hello everyone! > > I would like to compute the melting point of a drug crystalline system. In > the literature, there exist a good number of methods to do so! > Among them, I read Gibbs-Duhem integration technique in which one needs to > provide a reference coexistence of solid/liquid. I read some articles in > which they studied the melting point of water and also some ionic crystals. > But I would like to know whether you can suggest me some more materials to > read to find some ideas how to choose the reference structure for drug > crystals? > > At the end, I would like to perform this simulation using gromacs. So if you > think there are other methods which are more straight forward, would be great > to let me know. > > Best > G. > -- > 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.
