Enabling grand-canonical Monte Carlo: Extending the flexibility of GROMACS through the GromPy python interface module.
René PoolJaap HeringaMartin HoeflingRoland SchulzJeremy C. SmithK. Anton FeenstraPublished in: J. Comput. Chem. (2012)
Keyphrases
- monte carlo
- graphical user interface
- monte carlo simulation
- markov chain
- importance sampling
- open source
- simulation study
- matrix inversion
- monte carlo methods
- monte carlo tree search
- adaptive sampling
- user friendly
- optimal strategy
- programming language
- user interface
- markovian decision
- monte carlo method
- temporal difference
- particle filter
- stochastic approximation
- light transport
- game tree
- bayesian networks
- lower bound