MolSSI Workshop: Computational Materials Science

Dates: February 2 – 3, 2017  Organizers: Teresa Head-Gordon (U.C. Berkeley and MolSSI), Steve Louie (U.C. Berkeley), and Jeff Neaton (U.C. Berkeley) Workshop The goal of this workshop was to bring together developers and domain scientists in computational materials science to discuss the “state of the art” in software efforts around four topics: Methods for […]

MolSSI Workshop: Quantum Chemistry Schema

Dates: November 30th – December 1st, 2017  Organizers: Dr. Daniel G. A. Smith (MolSSI), Dr. Bert de Jong (LBNL), Dr. Marcus Hanwell (Kitware), and Dr. Aaron Virshup (Autodesk) Location: Lawrence Berkeley National Laboratory, Berkeley, California Workshop The goal of this workshop is to produce a schema that will provide API like access to pre-existing quantum […]

MolSSI Workshop: Biomolecular Workflows

Date: September 12th-13th, 2017  Organizers: Prof. T Daniel Crawford (MolSSI), Dr. Daniel G. A. Smith (MolSSI), Dr. Aaron Virshup (Autodesk), Merry Wang (Autodesk), Dr. John Chodera (MSKCC) Location: Autodesk Gallery, San Francisco, California Distributed Workflows for Biomolecular Simulations is an invite-only, innovation-driven workshop hosted by MolSSI and Autodesk Life Sciences for academic and industry experts […]

MolSSI Workshop: Excited States in Electronic Structure and Dynamics

Dates: July 17-21, 2017  Organizers: Prof. Christine Isborn (UC Merced), Neepa Maitra (Hunter College), Xiaosong Li (U. Washington), André Schleife (U. Illinois) Location: Telluride, Colorado MolSSI sponsored this Telluride Science Center school and workshop,  focused on developments and applications of frequency-dependent and time-dependent electronic structure theories for calculating excited states and simulating electron dynamics. A […]

MolSSI Software Summer School 2017

The 2017 MolSSI Software Summer School will be held July 24-August 2 at Virginia Tech in Blacksburg, Virginia. The School will focus on first- and second-year graduate students in the computational molecular sciences (bio- and macro-molecular simulation, quantum chemistry, and materials science) whose research requires a firm foundation in software engineering and programming. The School’s […]

MolSSI Workshop: Best Practices in Molecular Simulation

Organizers: Prof. Michael Shirts (University of Colorado Boulder) and Prof. David Mobley (University of California, Irvine) Location: NIST Gaithersburg MolSSI sponsored a workshop, August 24-25, 2017, focused around improving the way that molecular software is used, which can be equally important as  improving the software itself. Molecular simulations could have an even larger impact than they […]

MolSSI Workshop: Code and Data Interoperability

The MolSSI sponsored a workshop at Virginia Tech, June 5-7, 2017, to focus on software interoperability issues in molecular sciences codes.  The goals of the workshop were to engage community software developers to discuss interoperability issues within MM codes and QM codes and between MM and QM codes, to discuss previously identified use cases, to identify […]

MolSSI Workshop: Coding Solvation

The overwhelming majority of chemical processes happens in complex environments, such as liquid phases, biological systems or heterogeneous material matrices. Enzymatic reactions, the transport across a cell membrane, light harvesting in plants and solar cells, the uptake of pollutants by atmospheric aerosols are but a few examples of systems representing recognized societal challenges such as […]

MolSSI Workshop: Biomolecular Simulation

The vision of this workshop was to explore mechanisms to build common infrastructure that can help the community broadly, allowing for the rapid development of new methods as well as rapid dissemination into a broad range of community codes. There are already many successful codes and packages for driving simulation for Molecular Dynamics, Monte Carlo, […]

MolSSI Workshop: Core Software Blocks in Quantum Chemistry

The MolSSI sponsored a workshop in Asilomar, California, May 7-10, 2017, focused on the core components of quantum chemistry software packages.  The goals of the event were to bring together developers working in developing core functionality in  electronic structure, to discuss current challenges, to identify common needs and routes for collaborations, and to develop use […]