[gmx-users] Computing melting point
golshan.hejazi at yahoo.com
Tue Jan 14 15:48:00 CET 2014
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.
More information about the gromacs.org_gmx-users