MolSSI
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  • Workshops
    • 2020
      • Open Source Software for Rare-Event Sampling Strategies
      • MolSSI/BioExcel Workshop on Workflows in Biomolecular Simulations
      • Biennial Conference on Chemical Education (BCCE)
      • MolSSI Driver Interface (MDI)
    • 2019
      • Stochastic Approaches to Electronic Structure Calculations
      • Software for Advanced Potential Energy Surfaces
      • Summer School and Workshop on Parallel Computing in Molecular Sciences
      • The Open Molecular Science Cloud
      • Molecular Dynamics Software Interoperability
      • Rovibrational Molecular Spectroscopy
      • Machine Learning and Chemistry: Challenges on the Way Forward
      • A Science Gateway for Atomic and Molecular Physics
    • 2018
      • Science Gateways Community Institute
      • NSF SSE/SSI PIs Workshop
      • Modular Software Infrastructure for Excited State Dynamics
      • Tinker Modeling Software
      • Python for Quantum Chemistry and Materials Simulation
      • Solving or Circumventing Eigenvalue Problems in Electronic Structure Theory
      • Summer School and Workshop Parallel Computing in Molecular Sciences
      • Workflows in Biomolecular Simulations
    • 2017
      • Computational Materials Science
      • Biomolecular Simulation
      • Core Software Blocks in Quantum Chemistry
      • Interoperability
      • Excited States
      • Coding Solvation
      • Best Practices in Molecular Simulation
      • Biomolecular Workflows
      • Quantum Mechanics Schema
    • 2016
      • Cyberinfrastructure and the Molecular Sciences
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    • Coding Workshop @ MERCURY
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Archive

Interoperability Workshop

Interoperability Workshop

April 22, 2017 2337 views

This workshop focused on software interoperability issues in molecular sciences codes, with the goals of engaging community software developers of MM and QM codes to discuss previously identified use cases, to identify new use cases, and to identify existing solutions and ways to move forward to arrive at community solutions.

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Coding Solvation Workshop

Coding Solvation Workshop

April 22, 2017 2739 views

The present workshop will address the challenge of developing maintainable, modular, modern, and scalable software dedicated to the modeling of environment effects in Computational Molecular Sciences.

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MolSSI Coding Workshop @ MERCURY

MolSSI Coding Workshop @ MERCURY

March 30, 2017 1947 views

This workshop will offer up to 30 undergraduate attendees at the MERCURY Consortium 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, how to make modifications to these software packages, and how to submit those changes for inclusion in the GitHub repository.

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MolSSI Workshop on Core Software Blocks in Quantum Chemistry

MolSSI Workshop on Core Software Blocks in Quantum Chemistry

March 30, 2017 2346 views

This workshop focused on some of the core components of quantum chemistry software packages, particularly tensor algebra and integral libraries.

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MolSSI Launch

MolSSI Launch

February 1, 2017 2245 views

The MolSSI launch event was held on Tuesday, April 4th, at the Hotel Nikko in San Francisco.  An excellent crowd attended to enjoy food, drinks, and lots of information about how the Institute can benefit the global computational molecular sciences community.

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E: info@molssi.org
P: (540) 231-4457
Location: 1880 Pratt Drive, Suite 1100
Blacksburg, VA 24060

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Board of Directors

T. Daniel Crawford (Virginia Tech)
Cecilia Clementi (Rice University)
Robert Harrison (Stony Brook University)
Teresa Head-Gordon (U.C. Berkeley)
Shantenu Jha (Rutgers University)
Anna Krylov (U. Southern California)
Theresa Windus (Iowa State University)
Dominika Zgid (U. Michigan)

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NSFLogoThe MolSSI is supported by the U.S. National Science Foundation through grant number OAC-1547580.

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