openmm/openmm: OpenMM 7.4.0
Year: 2017
Type: software
Abstract: A major focus of this release is performance. Not so much the speed of running a simulation, but everything else surrounding it. Creating a System from a ForceField is much faster than before. Building water boxes and membranes are both much faster. Loading PDB files is a bit faster. In certain situations, creating a new Context can be a lot faster. And so on. This release adds classes for simulated tempering and metadynamics. These are the same classes that were previously available as separate downloads. They are now bundled as standard features. This release adds support for PPC processors. This is mainly to support Summit, since a lot of people want to run on there. We've also added a major feature that involves a huge amount of new code, but won't yet actually be useful for most people: we've implemented all the functional forms used in the HIPPO force field. This is a new force field under development by Jay Ponder's group, which is designed to be the successor to AMOEBA. It should be a lot more accurate and more transferable, while also being faster. They're still working on parametrizing the force field, so you can't yet run simulations with it, but we have all the code ready to support it once the force field is finished.
Authors: Peter Eastman, Jason Swails, John Chodera, Robert T. McGibbon, Andy Simmonett, Michael Sherman, Lee-Ping Wang, Rafal Wiewiora, Charlles Abreu, Saurabh Belsare, Yutong Zhao, Kyle Beauchamp, Chaya Stern, João Rodrigues, Joy Ku, Sam Mikes, Marc Marí, Jing Huang, Michael J. Schnieders, Thomas Trummer, Andreas Krämer, Chengwen Liu, Justin MacCallum, M J Harvey, Zheng GONG, Mike Henry, bdenhollander, jaimergp, Matthew Harrigan, Philip Turner
Language: English
Subfield: Physical and Theoretical Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W6968964247