[gmx-users] Computing melting point

Golshan Hejazi golshan.hejazi at yahoo.com
Tue Jan 14 15:48:00 CET 2014

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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