Many important processes in chemistry, such as nucleation, drug unbinding, and conformational changes in biomolecules, happen on timescales that are inaccessible by direct molecular dynamics (MD). Transition path sampling and related methods, such as transition interface sampling, provide powerful tools to give detailed insight in both space and time for these rare events. However, despite over 20 years of successful applications, these methods are infrequently used, except by path sampling experts. This was in part due to a lack of well-maintained software implementing the most efficient path sampling approaches — a gap that has only recently been filled.<br/><br/>Here we present the continued development of OpenPathSampling (OPS), with particular focus on how OPS integrates with the broader open source community. New features included in the 1.x cycle, including support for other open source tools such as Gromacs and PLUMED, will be discussed. Functionality to be included in the upcoming 2.0 release, including parallel replica exchange transition interface sampling simulations, will also be shown. Finally, we will emphasize how simple it is for developers of other software, such as MD engines or trajectory analysis tools, to interface with OPS, allowing their users to easily perform path sampling simulations.

Playing well with others: Interfacing OpenPathSampling with the broader open-source ecosystem

Fall 2022 abstracts, posters, and presentations will launch in mid-September.

ACS Fall 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.