OpenMM accelerated MMTK
收藏NIAID Data Ecosystem2026-03-11 收录
下载链接：
https://data.mendeley.com/datasets/6bfw4b788s
下载链接
链接失效反馈官方服务：
资源简介：
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)
创建时间：
2019-11-11
