MolSSI Workshop: Best Practices in Molecular Simulation

Organizers: Prof. Michael Shirts (University of Colorado Boulder) and Prof. David Mobley (University of California, Irvine) Location: NIST Gaithersburg MolSSI sponsored a workshop, August 24-25, 2017, focused around improving the way that molecular software is used, which can be equally important as  improving the software itself. Molecular simulations could have an even larger impact than they […]

MolSSI Workshop: Code and Data Interoperability

The MolSSI sponsored a workshop at Virginia Tech, June 5-7, 2017, to focus on software interoperability issues in molecular sciences codes.  The goals of the workshop were to engage community software developers to discuss interoperability issues within MM codes and QM codes and between MM and QM codes, to discuss previously identified use cases, to identify […]

MolSSI Workshop: Coding Solvation

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 […]

MolSSI Workshop: Biomolecular Simulation

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, […]

C&E News Article on the MolSSI

C&E News covered the MolSSI’s Launch Event in San Francisco on April 4th!

Congratulations to the First MolSSI Software Fellows!

The MolSSI Board of Directors is pleased to announce that the Science and Software Advisory Board has chosen the winners of the 2017 Phase-I Software Fellowships! The competition was incredibly stiff, with more than 50 impressive applications.  The recipients will receive six months of support and are eligible for the Phase-II competition later this year.

MolSSI Workshop: Core Software Blocks in Quantum Chemistry

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 […]

MolSSI Coding Workshop @ MERCURY

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, […]

MolSSI Launch Event: April 4, 2017, San Francisco, CA

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.

2017 MolSSI Software Fellowships

The Molecular Sciences Software Institute (MolSSI) is pleased to announce the inaugural 2017 Software Fellowship competition. These prestigious awards will recognize advanced graduate students and postdocs pursuing the development of software infrastructure, middleware, and frameworks that will benefit the broader field of computational molecular sciences, including biomolecular and macromolecular simulation, quantum chemistry, and materials science. […]