[lammps-users] How can I obtain free energy of solid from lammps?

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1

Dear lammps users,

Recently, I tried to find some information of the free energy calculations of bulk solid in manual, but I
can not find something. Subsequently, I checked the lammps forum and find Mr. Paul’s suggest on using
WHAM code, but the code can only be used for 1-D and 2-D systems. Do you find a way to obtain the
free energy of solid, thermodynamic integration or umbrella sampling ? What’s the detailed steps to do that?
Any information is appreciated very much！ Thank you in advance!

Best regards

zl.liu

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zl.liu,

WHAM can be used for 3D systems. The reaction coordinate itself is
typically 1D or 2D. You'll have to look in the literature for more
information regarding free energy calculations.

Paul