Automatic parameterization of force fields for liquids by simplex optimization.
Roland FallerHeiko SchmitzOliver BiermannFlorian Müller-PlathePublished in: J. Comput. Chem. (1999)
Keyphrases
- artificial intelligence
- optimization method
- discrete optimization
- optimization problems
- optimization methods
- global optimization
- linear programming
- optimization algorithm
- simplex algorithm
- machine learning
- optimal design
- optimization model
- constrained optimization
- combinatorial optimization
- fully automatic
- multi objective
- lower bound
- multiscale
- case study
- computer vision