[gmx-users] Computing melting point
msuzen at gmail.com
Tue Jan 14 19:03:59 CET 2014
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.hejazi at 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.
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