MolSSI Workshop: MolSSI Driver Interface (MDI): POSTPONED TO FALL 2020 (or later)

Organizers: Taylor Barnes and Benjamin Pritchard (MolSSI) Location:  MolSSI Headquarters, Blacksburg, Virginia Dates: New dates to be determined.  Continue to check our website The recent release of the MolSSI Driver Interface (MDI) represents a significant step towards enabling improved interoperability among computational molecular sciences codes.  To assist developers in taking advantage of MDI’s capabilities and to gather feedback […]

MolSSI Workshop: A Science Gateway for Atomic and Molecular Physics

Organizers: Alicia Palacios (Universidad Autónoma de Madrid, Spain), Jimena Gorfinkiel (Open University, UK), Samantha Fonseca dos Santos (Rollins College, USA), Barry Schneider (NIST, USA), Marianna Safronova (University of Delaware, USA) Location: National Institute of Standards and Technology (NIST), Gaithersburg, Maryland, USA Dates: 11-13 December 2019 In mid-May 2018, a group of relatively senior atomic and molecular (A&M) physicists and […]

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 […]

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 […]

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, […]

Summer School and Workshop 2019: Parallel Computing in Molecular Sciences

Summer School 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 parallel computing skills on the computing architectures of today and tomorrow, exposing the next generation of science leaders to the state-of-the-art high-performance scientific computing on […]

Enabling Quantum Leap: Workshop on quantum algorithms for quantum chemistry and materials

Dates: 22-24 January 2019Location: Hilton Embassy Suites in Old Town Alexandria, 1900 Diagonal Rd, Alexandria, Virginia As we begin to reach the limits of classical computers in terms of circuit size, quantum computing has emerged as a technology that has captured the imagination of the scientific world and the public as a potentially revolutionary computational advance. The […]