Free energy calculations using thermodynamic integration

brucefan1983 / GPUMD

Graphics Processing Units Molecular Dynamics

https://gpumd.org/dev

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Free energy calculations using thermodynamic integration #445

Closed brucefan1983 closed 11 months ago

brucefan1983 commented 1 year ago

Aim to achieve it within GPUMD-v3.9.

References:

Tuckerman, Statistical Mechanics: Theory and Molecular Simulation (Oxford Graduate Texts)
Christophe Chipot and Andrew Pohorille, Free Energy Calculations: Theory and Applications in Chemistry and Biology
Nonequilibrium free-energy calculation of solids using LAMMPS
Automated free-energy calculation from atomistic simulations
Optimized Free-Energy Evaluation Using a Single Reversible-Scaling Simulation

erikfransson commented 1 year ago

@brucefan1983 Out of curiosity, what type of free energy calculations are you planning to implement? Thermodynamic integration Einstein crystal (Frenkel–Ladd path) or something beyond this?
Another more complex but more "accurate" reference state could be a harmonic force-constant potential for which the free energy is known.

brucefan1983 commented 1 year ago

Yes, Thermodynamic integration Einstein crystal (Frenkel–Ladd path) as in Nonequilibrium free-energy calculation of solids using LAMMPS.

I think this is a good starting point for me.

brucefan1983 commented 11 months ago

Done in #518