[gmx-users] chemical potential differences between two component liquids and crystal structures in gromacs

[Michael Shirts]

Chemical potential in the fluid would be almost exactly the sanme to a
solvation calculation -- as long as you can count on it to be
metastable enough to not crystalize / phase separate during the time
of the simulation.

Chemical potential in the crystal is . . .  harder.  Check out the
pseudo-supercritical path approach of Maginn as currently decent way
to do this.  We are writing a paper applying it in Gromacs, but we
don't have the files and setup ready to share yet.

On Tue, Aug 25, 2015 at 12:25 PM, Nathan K Houtz <nhoutz at purdue.edu> wrote:
> Hello everyone,
>
> 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?
>
> Thank you,
> Nathan
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