MolSSI Workshop on Tinker Modeling Software

Organizers: Pengyu Ren and Jay Ponder Location: University of Texas, Austin, Texass Dates: 2-4 June 2018 This workshop will focus on molecular modeling code development and synchronization, simulation algorithms and force field implementation, and integration between programs, as well as tutorials and applications of TINKER, TINKER-HP/OpenMM and related tools. More information is available here. A report […]

MolSSI Workshop on Python for Quantum Chemistry and Materials Simulation

Organizer: Qiming Sun Location: CalTech, Pasadena, California Dates: 29-30 June 2018 This MolSSI-sponsored workshop will focus on the development and use of Python-based open-source software stacks for quantum chemistry and materials science. A report on the workshop is available here

MolSSI Workshop on Solving or Circumventing Eigenvalue Problems in Electronic Structure Theory

Organizers: Volker Blum (Duke U.), Jianfeng Lu (Duke U.), Alvaro Vazquez-Mayagoitia (Argonne National Lab), Chao Yang (Lawrence Berkeley National Lab) Location: Richmond, Virginia Dates: 15-17 August, 2018 Workshop website: https://wordpress.elsi-interchange.org/index.php/elsi-workshop-2018/ The eigenvalue problem touches virtually every application of electronic structure theory to molecular or solid-state (materials) simulations.  For small problems, traditional O(N^3) eigenvalue solver libraries are […]

MolSSI Workshop on Modular Software Infrastructure for Excited State Dynamics

Organizer: Prof. Alexey Akimov Location: University at Buffalo, Buffalo, NY Dates: 8-11 June 2018 The workshop brought together quantum chemistry and quantum dynamics experts developing methodologies and software for excited states dynamics in a broader sense, including semi-classical and quantum-classical theories of nuclear quantum and nonadiabatic effects. The workshop encompassed niche methodological developments, emphasizing the needs and capabilities […]

MolSSI/Science Gateways Community Institute Workshop

Date: Tuesday, March 20th, 2018  Location: Chart A Room, Hilton New Orleans Riverside, 2 Poydras St, New Orleans, Louisiana Organizers: Sudhakar Pamidighantam (Indiana University), Nancy Wilkins-Diehr (University of California, San Diego), Marlon Pierce (Indiana University) The goals for this workshop were to catalyze greater usage of science gateways and advanced cyberinfrastructure by the molecular science community, to […]

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 […]