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[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.
Classification: 7.7.

External routines: MMTK[1], OpenMM 6.1[2] 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.

Solution method:
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.

Unusual features:
Provides MMTK users a performance gain with hardly any modifications to their current scripts.

Running time:
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.

[1] K. Hinsen, J. Comp. Chem. 21, 79, (2000).
[2] P. Eastman et al., J. Chem. Theo. Comput. 9, 461, (2013).