A copy of this work was available on the public web and has been preserved in the Wayback Machine. The capture dates from 2020; you can also visit the original URL.
The file type is
In this report for Deliverable 1.5 of E-CAM, 9 software modules in classical dynamics are presented. These modules represent improvements and new features in response to the needs of users. The modules in this report include several based on OpenMM, OpenPathSampling (OPS) and n2p2. OpenMM is a powerful GPU-accelerated library, and the OpenMM-based modules gain their performance by using it. OpenPath-Sampling wraps around other dynamics engines, such as OpenMM, and leverages the performance thatdoi:10.5281/zenodo.3699553 fatcat:kxxb773zinhjrjypqevkclbpky