[gmx-users] chemical potential differences between two component liquids and crystal structures in gromacs
Nathan K Houtz
nhoutz at purdue.edu
Tue Aug 25 18:25:46 CEST 2015
I am interested in calculating the change in chemical potential between a metastable liquid, consisting or solvent and solute, and the crystal structure of the pure solute. For instance, one system I am looking at is tetrolic acid in CCL4 as my metastable liquid, and one of the polymorphs of tetrolic acid as the final crystal structure. I have looked through a couple tutorials on free energy calculations using gromacs, but I get the impression that this type of calculation may be less routine than say a solvation free energy which I came across. Can anyone tell me if this type of calculation is possible in gromacs, and where else I could be looking for directions as to how to proceed?
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