Combined ab initio/empirical approach for optimization of Lennard-Jones parameters.
Daxu YinAlexander D. MacKerell Jr.Published in: J. Comput. Chem. (1998)
Keyphrases
- optimization problems
- parameter optimization
- fine tuning
- highly non linear
- expectation maximization
- parameter estimation
- optimization process
- optimization model
- analytical models
- discrete optimization
- parameter selection
- input parameters
- genetic algorithm
- global optimization
- sensitivity analysis
- optimization method
- maximum likelihood
- parameter tuning
- theoretical analysis
- optimal configuration
- determined automatically
- response surface