FixBox: A General Algorithm to Fix Molecular Systems in Periodic Boxes.
António M. BaptistaLucie da RochaSara R. R. CamposPublished in: J. Chem. Inf. Model. (2022)
Keyphrases
- preprocessing
- detection algorithm
- learning algorithm
- computational complexity
- experimental evaluation
- cost function
- dynamic programming
- computationally efficient
- high accuracy
- improved algorithm
- estimation algorithm
- memory requirements
- matching algorithm
- theoretical analysis
- expectation maximization
- distributed systems
- simulated annealing
- worst case
- significant improvement
- computer systems
- np hard
- optimization algorithm
- special case
- expert systems
- convergence rate
- selection algorithm
- optimal solution
- genetic algorithm