Introduction to algorithms
Macromolecular dynamics on a shared-memory multiprocessor
Journal of Computational Chemistry
Journal of Computational Chemistry
Fast parallel algorithms for short-range molecular dynamics
Journal of Computational Physics
NAMD2: greater scalability for parallel molecular dynamics
Journal of Computational Physics - Special issue on computational molecular biophysics
Introduction to Scientific Computing
Introduction to Scientific Computing
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An algorithm is presented for running SHAKE in parallel. SHAKE is a widely used approach to compute molecular dynamics trajectories with constraints. An essential step in SHAKE is the solution of a sparse linear problem of the type Ax=b, where x is a vector of unknowns. Conjugate gradient minimization (that can be done in parallel) replaces the widely used iteration process that is inherently serial. Numerical examples present good load balancing and are limited only by communication time.