New QM/MM implementation of the DFTB3 method in the gromacs package.
Tomás KubarKai WelkeGerrit GroenhofPublished in: J. Comput. Chem. (2015)
Keyphrases
- fully automatic
- cost function
- experimental evaluation
- objective function
- high accuracy
- neural network
- image reconstruction
- clustering method
- main contribution
- input data
- computational cost
- significant improvement
- pairwise
- preprocessing
- dynamic programming
- support vector machine
- computationally efficient
- optimization algorithm
- detection algorithm
- similarity measure
- synthetic data
- matching algorithm
- learning algorithm
- high precision
- data sets
- average error