2020 MolSSI Community-Led Workshops
2020 MolSSI Software Workshops The Molecular Sciences Software Institute (MolSSI) is pleased to announce a call for proposals for its 2020 Software Workshops – a series of community-led events focused on software-related challenges relevant to the broad field of computational molecular sciences, including biomolecular and macromolecular simulation, quantum chemistry, and materials science. MolSSI workshops will typically last […]
Congratulations to the 2020-A MolSSI Seed Software Fellows!
After reviewing nearly 60 impressive applications, the MolSSI is pleased to announce that the Science and Software Advisory Board has chosen the winners of the 2020-A Investment Software Fellowships! They are: Samragni Banerjee, The Ohio State University Victor H. Chavez, Purdue University Dr. Alon Grinberg Dana, Massachusetts Institute of Technology James Gayvert, Boston University Ankita […]
Congratulations to the 2020-A MolSSI Investment Software Fellows!
After reviewing nearly 60 impressive applications, the MolSSI is pleased to announce that the Science and Software Advisory Board has chosen the winners of the 2020-A Investment Software Fellowships! They are: Jennifer Clark, North Carolina State University Tucker Burgin, University of Michigan Sebastian M. Dick, Stony Brook University Heta A. Gandhi, University of Rochester Samuel […]
APPLICATION DEADLINE EXTENDED: 2020 Software Fellowship Competition
The Molecular Sciences Software Institute (MolSSI) is pleased to announce the latest Software Fellowship competition, with the application deadline extended for one week to October 8. These prestigious fellowships 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 […]
MolSSI Workshop: Rovibrational Molecular Spectroscopy
Organizers: Bill Poirier (Texas Tech), Attila Császár (Eötvös Lorand U.), Jonathan Tennyson (University College London) Location: MolSSI Headquarters, Blacksburg, Virginia Dates: 14-15 November 2019 Increasingly, cutting edge molecular science has come to rely on large-scale international and interdisciplinary collaboration, shared infrastructure, and large multi-user facilities such as space telescopes and massively parallel supercomputers. These efforts, in turn, lead […]
The MolSSI QCArchive Blog
The MolSSI QCArchive project is a platform to compute, organize, and share large-scale quantum chemistry data. The QCArchive team has developed many new technologies aimed to help the computational molecular sciences community and have overcome several challenges as well. To share their experience, the QCArchive team has begun blogging about the project to share technical details, […]
MolSSI Workshop: Machine Learning and Chemistry: Challenges on the Way Forward
Organizers: Pratyush Tiwary (U. Maryland), Olexandr Isayev (Carnegie Mellon U.), Adrian Roitberg (U. Florida) Location: College Park, Maryland Dates: 16-18 November 2019 In recent years, the field of machine learning (ML) has seen an incredible surge in interest. From image classifiers to board games, ML and big data and internet are making large impacts in nearly every field. […]
MolSSI Workshop: Molecular Dynamics Software Interoperability
Organizers: Matthieu Chavent (IPBS, Toulouse, France), John Chodera (MSKCC, New York, USA), Karmen Čondić-Jurkić (MSKCC, New York, USA), Erik Lindahl (KTH, Stockholm, Sweden), Jean-Phillip Piquemal (Sorbonne Université, Paris, France) Location: Brooklyn, New York Dates: 3-5 November 2019 There are now multiple well-established packages to perform molecular dynamics (MD) simulations (AMBER, CHARMM, GROMACS, NAMD, OPENMM, TINKER, etc.), each with […]
MolSSI Workshop: Software for Advanced Potential Energy Surfaces
Organizers: Teresa Head-Gordon (U.C. Berkeley) and Susan B. Sinnott (Penn State U.) Location: Berkeley, California Dates: 1-2 August 2019 Advanced potential energy surfaces, defined as classical or reactive chemistry treatments beyond widely available classical fixed charge pairwise-additive force fields, are encountering software-related obstacles that inhibit their application to grand challenge chemistry problems: computational cost of […]
MolSSI Workshop: The Open Molecular Science Cloud in Perugia and Rome, Italy
The MolSSI was pleased to sponsor a select number of graduate students and postdocs from the U.S. to participate in a workshop on cloud computing in the molecular sciences. The workshop had two components: A symposium and hands-on training event September 2-5, 2019, at the Hotel GIO in Perugia, Italy A project writing workshop September 5-6, […]