Implementation of an adaptive umbrella sampling method for the calculation of multidimensional potential of mean force of chemical reactions in solution.
Ramkumar RajamaniKevin J. NaidooJiali GaoPublished in: J. Comput. Chem. (2003)
Keyphrases
- chemical reactions
- mathematical model
- chemical reaction
- neural network
- optimal solution
- closed form
- efficient implementation
- reinforcement learning
- multi agent systems
- lower bound
- control system
- multi objective
- metadata
- solution space
- implementation details
- implementation issues
- linear equations
- dedicated hardware
- computer vision
- data mining