May Webinar Series – Python Package Development Best Practices
MolSSI is pleased to announce that we will be holding a May webinar series on our Python Package Development Workshop. This workshop will be held over 4 weeks, with classes taking place on four Fridays in May (May 8, May 15, May 22, and May 29) from 1 PM to 4 PM EST (Eastern Standard Time […]
MolSSI/BioExcel Workshop on Workflows in Biomolecular Simulations: POSTPONED TO FALL 2020
Organizers: Shentenu Jha and Sam Ellis Location: Virginia Tech Executive Briefing Center in Arlington, Virginia Dates: Expected Fall 2020 OVERVIEW The Centre of Excellence for Computational Biomolecular Research (BioExcel) and the Molecular Sciences Software Institute (MolSSI) are jointly organizing workshops on the development and application of workflow solutions for biomolecular modeling and simulations. This first event was hosted […]
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, […]