OpenMM accelerated MMTK

Published: 1 January 2015| Version 1 | DOI: 10.17632/6bfw4b788s.1
Kevin P. Bishop, Steve Constable, Nabil F. Faruk, Pierre-Nicholas Roy


Abstract In this work, we provide an interface developed to link the Molecular Modelling toolkit (MMTK) with OpenMM in order to take advantage of the fast evaluation techniques of OpenMM. This interface allows MMTK scripts using the Langevin dynamics integrator, for both classical and path integral simulations, to be executed on a variety of hardware including graphical processing units via OpenMM. The interface has been developed using Python and Cython to take advantage of the high level abstraction... Title of program: OpenMM accelerated MMTK Catalogue Id: AEVR_v1_0 Nature of problem The OpenMM accelerated MMTK interface provides MMTK users the full performance of OpenMM simulations while maintaining the flexibility of MMTK. Versions of this program held in the CPC repository in Mendeley Data AEVR_v1_0; OpenMM accelerated MMTK; 10.1016/j.cpc.2015.01.025 AEVR_v1_0; OpenMM accelerated MMTK; 10.1016/j.cpc.2015.01.025 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)



Surface Science, Condensed Matter Physics, Computational Physics