BD BOX: Difference between revisions
No edit summary |
Carl McBride (talk | contribs) m (Added some internal links) |
||
| Line 1: | Line 1: | ||
'''BD_BOX''' | '''BD_BOX''' <ref>[http://dx.doi.org/10.1002/jcc.21847 Maciej Długosz, Paweł Zieliński, Joanna Trylska, "Brownian dynamics simulations on CPU and GPU with BD_BOX", Journal of Computational Chemistry '''32''' pp. 2734–2744 (2011)]</ref> | ||
is an open source, scalable [[Brownian dynamics]] package for UNIX/LINUX platforms. BD_BOX uses [[Flexible molecules |flexible]] bead models to represent macromolecules. Molecules consist of spherical subunits connected with deformable bonds. Bonded interactions resulting in deformations of planar and dihedral angles can also be included. Non-bonded potentials include pairwise functions describing screened [[electrostatics]] in dielectric media and [[Lennard-Jones model |Lennard-Jones functions]]. Hydrodynamically correlated motions of particles are modelled using configuration-dependent [[diffusion]] tensors. Brownian dynamics simulations can be performed either for single molecules or [[Periodic boundary conditions |periodic]] multimolecular systems. It is also possible to simulate systems influenced by external factors such as various electric fields. BD_BOX is written in C and uses modern computer architectures and technologies: MPI for distributed-memory platforms, OpenMP for shared-memory systems, SSE vectorization for CPU and NVIDIA CUDA framework for GPGPU. | |||
Work on BD_BOX is supported by Polish National Science Centre. | Work on BD_BOX is supported by Polish National Science Centre. | ||
Revision as of 11:20, 20 October 2011
BD_BOX [1] is an open source, scalable Brownian dynamics package for UNIX/LINUX platforms. BD_BOX uses flexible bead models to represent macromolecules. Molecules consist of spherical subunits connected with deformable bonds. Bonded interactions resulting in deformations of planar and dihedral angles can also be included. Non-bonded potentials include pairwise functions describing screened electrostatics in dielectric media and Lennard-Jones functions. Hydrodynamically correlated motions of particles are modelled using configuration-dependent diffusion tensors. Brownian dynamics simulations can be performed either for single molecules or periodic multimolecular systems. It is also possible to simulate systems influenced by external factors such as various electric fields. BD_BOX is written in C and uses modern computer architectures and technologies: MPI for distributed-memory platforms, OpenMP for shared-memory systems, SSE vectorization for CPU and NVIDIA CUDA framework for GPGPU.
Work on BD_BOX is supported by Polish National Science Centre.