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 […]
BioExcel/MolSSI Workshop on Workflows in Biomolecular Simulations
As part of the collaborative framework, BioExcel CoE and MolSSI are organizing a series of workshops on the application of workflow solutions for biomolecular modeling and simulations. This first event will be hosted by BioExcel in Barcelona with a planned follow-up in 2019 in the US hosted by MolSSI. Background Workflows are an increasingly important aspect of biomolecular simulation science. Over […]
Best Practices in Software Development Workshop @ SERMACS
MolSSI will hold a workshop on Best Practices in Software Development workshop at the 2018 Southeastern Regional Meeting of the American Chemical Society (SERMACS). The workshop will take place from 9 AM to 4:30 PM at the Augusta Marriott on Wednesday, October 31st. These best practices include version control with git and GitHub, unit and […]
School on Stochastic Approaches to Electronic Structure Calculations
Stochastic approaches to electronic structure calculations, due to their low scaling with the number of electrons and high degree of parallelization, hold considerable promise for the modeling of complex molecules and materials. This school will involve lectures about and hands-on experience with various stochastic electronic structure methods including diffusion Monte Carlo, variational Monte Carlo, full […]
MolSSI Workshop for SSE/SSI PIs
Organizer: Daniel Crawford Location: Kimpton Donovan Hotel, Washington, D.C. Date: April 29 2018 The MolSSI organized an afternoon workshop focused on PIs of current SSE/SSI projects that are relevant to the computational molecular sciences. The purpose of the meeting was to: inform SSE/SSI researchers of the MolSSI’s mandate and goals; to learn more about on-going […]
Summer School and Workshop Parallel Computing in Molecular Sciences
Organizers: Bert de Jong (LBNL), Robert Harrison (Stony Brook University, MolSSI), Edward Valeev (Virginia Tech), Carlos Simmerling (Stony Brook University) Location: Berkeley, CA Dates: 6-9 August 2018 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 […]
MolSSI/Tapia Center Webinar: Dr. Doaa Altarawy
The Richard E. Tapia Center for Excellence and Equity at Rice University is sponsoring a webinar featuring MolSSI Software Scientist, Dr. Doaa Altarawy, on Monday, April 23rd, at 4:00pm EDT. RSVP here: http://bit.ly/WebinarDoaaAltarawy Computational molecular science (CMS) software is facing many challenges. CMS programs contain millions of lines of code, are written in diverse programming languages, and […]
MolSSI Coding Workshop @ MERCURY 2018
The MolSSI will host a coding workshop at the upcoming 2018 MERCURY Consortium conference at Furman University, July 18-19. This workshop will offer up to 50 undergraduate attendees at the 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 […]
MolSSI/Tapia Center Webinar: Dr. Eliseo Marin-Rimoldi
The Richard E. Tapia Center for Excellence and Equity at Rice University is sponsoring a webinar featuring MolSSI Software Scientist, Dr. Eliseo Marin-Rimoldi, on Thursday, April 5th, at 4:00pm EDT. The webinar recording is available here: http://connectpro34095443.adobeconnect.com/pdc307c05rx8/ In this special webinar, Dr. Marin-Rimoldi will discuss how classical molecular simulations can be applied to obtain phase equilibria […]