The overwhelming majority of chemical processes happens in complex environments, such as liquid phases, biological systems or heterogeneous material matrices. Enzymatic reactions, the transport across a cell membrane, light harvesting in plants and solar cells, the uptake of pollutants by atmospheric aerosols are but a few examples of systems representing recognized societal challenges such as […]
The vision of this workshop was to explore mechanisms to build common infrastructure that can help the community broadly, allowing for the rapid development of new methods as well as rapid dissemination into a broad range of community codes. There are already many successful codes and packages for driving simulation for Molecular Dynamics, Monte Carlo, […]
The MolSSI sponsored a workshop in Asilomar, California, May 7-10, 2017, focused on the core components of quantum chemistry software packages. The goals of the event were to bring together developers working in developing core functionality in electronic structure, to discuss current challenges, to identify common needs and routes for collaborations, and to develop use […]
The MolSSI will host a coding workshop at the upcoming MERCURY Consortium conference at Furman University, July 20-23. This workshop will offer up to 30 undergraduate attendees at the conference an opportunity to learn the fundamentals of running and analyzing molecular dynamics simulations using OpenMM and MDTraj, how to use GitHub as a repository for software, […]
The MolSSI is proud to announce its launch event on Tuesday, April 4th, from 5:30-7:30pm in the Bay View Room of the Hotel Nikko, 222 Mason Street, in San Francisco. Please join us for food, drinks, and lots of information about how the Institute can benefit you and the global computational molecular sciences community.
Organizers: Cecilia Clementi and Shantenu Jha Dates: 8-9 October 2016 Location: Rice University, Houston, Texas A workshop to understand the broader cyberinfrastructure requirements of computational molecular sciences was organized at Rice University, Oct 8 and 9. The opening session of the workshop had several talks illustrating the importance of a robust, functional and scalable ecosystem […]