Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] aevr_v1_0.tar.gz(99 Kbytes)|
|Manuscript Title: OpenMM Accelerated MMTK|
|Authors: Kevin P. Bishop, Nabil F. Faruk, Steve C. Constable, Pierre-Nicholas Roy|
|Program title: OpenMM accelerated MMTK|
|Catalogue identifier: AEVR_v1_0|
Distribution format: tar.gz
|Journal reference: Comput. Phys. Commun. 191(2015)203|
|Programming language: Python and Cython.|
|Computer: Not computer specific.|
|Operating system: Any.|
|RAM: On the order of hundreds of MBytes|
|Keywords: Path integral molecular dynamics, graphical processing units.|
|PACS: 82.20.Wt, 33.15.-e, 36.40.-c.|
External routines: MMTK, OpenMM 6.1 and their dependencies
Nature of problem:
The OpenMM accelerated MMTK interface provides MMTK users the full performance of OpenMM simulations while maintaining the flexibility of MMTK.
The interface has been developed in a combination of Python and Cython to take advantage of the high level Python API's of both OpenMM and MMTK. The interface provides OpenMM with the required information to perform simulations and MMTK stores the relevant information.
Provides MMTK users a performance gain with hardly any modifications to their current scripts.
Completely depends on system of interest. Running time is based on both the number of atoms in the simulation as well as the number of path integral beads used in simulation and ranges from a few seconds to months.
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