The simulated annealing algorithm that minimizes a cost function, which indicates the degree of matching between the force field (FF) and density-functional theory (DFT).
If any code is found useful in this repository, please read the research article at https://pubs.acs.org/doi/10.1021/acs.jpcc.7b07861 and cite:
Liu, S.-H.; Fichthorn, K. A. Interaction of Alkylamines with Cu Surfaces: A Metal−Organic Many-Body Force Field. J. Phys. Chem. C 2017, 121, 22531-22541.
The simulated annealing algorithm that minimizes a cost function, which indicates the degree of matching between the force field (FF) and density-functional theory (DFT).