To Provide Software Expertise and Infrastructure… MolSSI works with CMS research groups nationwide and internationally to design, develop, test, deploy, and maintain key code infrastructure and frameworks for the entire community. MolSSI interacts with partners in industry, NSF supercomputing centers, national laboratories, and international facilities to identify and act on emerging hardware trends, access leading-edge […]

To Provide Education and Training… MolSSI serves as an education and outreach nexus for the worldwide CMS Community. MolSSI organizes summer schools, targeted workshops, high-school and undergraduate training programs, and on-line resources and classes to provide current and future CMS students with a modern and complete set of programming skills. MolSSI reaches beyond the traditional […]

To Provide Community Engagement and Leadership… MolSSI will enable the CMS community to establish its own standards for interoperability, best practices, and curation tools. Through a “grass roots” approach, MolSSI engages the community broadly using interoperability workshops and focus groups – and ultimately will enable the formation of a Molecular Sciences Consortium – to catalyze […]

Webinar: Dr. Doaa Altarawy

The Richard E. Tapia Center for Excellence and Equity at Rice University is sponsoring a webinar featuring MolSSI Software Scientist, Dr. Doaa Altarawy, on Monday, April 23rd, at 4:00pm EDT. RSVP here: Computational molecular science (CMS) software is facing many challenges. CMS programs contain millions of lines of code, are written in diverse programming languages, and […]

Summer School & Workshop: Computing

Organizers: Bert de Jong (LBNL), Robert Harrison (Stony Brook University, MolSSI), Edward Valeev (Virginia Tech), Carlos Simmerling (Stony Brook University) Location: Berkeley, CA Dates: 6-9 August 2018 The parallel computing in molecular sciences summer school is focused on educating and training a new generation of graduate students and postdocs in molecular sciences in advanced high-performance […]

Congratulations to the 2018 Phase-I MolSSI Software Fellows!

After reviewing nearly 50 impressive applications, the MolSSI Board of Directors is pleased to announce that the Science and Software Advisory Board has chosen the winners of the second round of Phase-I Software Fellowships for 2018! They are: Emiliano Deustua, Michigan State University Mojtaba Haghighatlari, University at Buffalo Jennifer Hays, The University of Virginia Nathan […]

The Road Less Traveled: Psi4NumPy

Being an interdisciplinary organization, we have the pleasure of watching our scientists succeed as part of The MolSSI and within their individual fields. Dr. Daniel G.A. Smith has celebrated a recent accomplishment we are thrilled about: a published paper in the Journal of Chemical Theory and Computation. His work– “Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations […]

2018 Phase-II MolSSI Software Fellows!

The MolSSI Board of Directors is pleased to announce that the Science and Software Advisory Board has chosen these Phase-I fellows to continue onto Phase-II! They are: Caitlin Bannan, University of California, Irvine Dr. M. Eric Irrgang, University of Virginia Aaron Mahler, Duke University Justin Provazza, Boston University Dr. Tyler Takeshita, University of California, Berkeley […]