[gmx-users] Computing melting point

2014-01-14 Thread Golshan Hejazi
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

Re: [gmx-users] Computing melting point

2014-01-14 Thread Suzen, Mehmet
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