Hybrid MPI/OpenMP Implementation of the ORAC Molecular Dynamics Program for Generalized Ensemble and Fast Switching Alchemical Simulations.
Piero ProcacciPublished in: J. Chem. Inf. Model. (2016)
Keyphrases
- molecular dynamics
- high performance computing
- massively parallel
- message passing interface
- molecular dynamics simulations
- parallel computing
- energy efficiency
- computing systems
- computing resources
- graphics processing units
- fault tolerance
- scientific data
- grid computing
- parallel programming
- parallel implementation
- shared memory
- database
- image sequences
- databases