Implementation of extended Lagrangian dynamics in GROMACS for polarizable simulations using the classical Drude oscillator model.
Justin A. LemkulBenoît RouxDavid van der SpoelAlexander D. MacKerell Jr.Published in: J. Comput. Chem. (2015)
Keyphrases
- formal model
- statistical model
- computational model
- learning algorithm
- simulation study
- sensitivity analysis
- theoretical analysis
- input data
- cellular automata model
- neural model
- simulation model
- process model
- data sets
- probabilistic model
- cost function
- data model
- prior knowledge
- bayesian networks
- genetic algorithm
- information retrieval
- neural network