MPI-parallelization of the grid inhomogeneous solvation theory calculation.
Daniel R. RoeBernard R. BrooksPublished in: J. Comput. Chem. (2024)
Keyphrases
- shared memory
- theoretical framework
- parallel processing
- distributed memory
- information theory
- message passing interface
- formal theory
- theoretical basis
- parallel implementation
- parallel algorithm
- message passing
- high performance computing
- grid computing
- real time
- theoretical foundation
- general purpose
- data mining
- microarray
- fine grained
- parallel computing
- massively parallel
- markov chain
- coarse grained
- data sets