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brucefan1983 / GPUMD

Graphics Processing Units Molecular Dynamics
https://gpumd.org/dev
GNU General Public License v3.0
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Free energy calculation of fluids #713

Open jmarbues opened 3 months ago

jmarbues commented 3 months ago

Hello. You have recently added the ensemble TI spring to the GPUMD software, allowing the users to calculate the absolute free energy of a crystal via the Frenkel–Ladd path.

I am writing to ask if it is possible for you to implement the method described in this paper: Leite, Rodolfo Paula, and Maurice de Koning. "Nonequilibrium free-energy calculations of fluids using LAMMPS." Computational Materials Science 159 (2019): 316-326. DOI: https://doi.org/10.1016/j.commatsci.2018.12.029 Which is based on the Hamiltonian interpolation method just like the Frenkel–Ladd path, but uses a Uhlenbeck-Ford liquid as a reference system.

Thank you very much for your time and for creating this amazing open-source software.

brucefan1983 commented 3 months ago

Hello, this is a good suggestion, but I might need time to undersand this algorithm first. Perhaps the one who implemented the solid state algorithm will be interested in this.