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.
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.
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.