The Answer is: The MolSSI

As society continues to evolve and develop, we are faced with increasingly complex problems. Whether related to healthcare, the environment, or energy, some find these problems to be so vast and complicated that they throw up their hands and say, “What could I possibly do?”  When MolSSI Director T. Daniel Crawford, Ph.D., looks across the […]

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: 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: In this special webinar, Dr. Marin-Rimoldi will discuss how classical molecular simulations can be applied to obtain phase equilibria […]

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: 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/Tapia Center Webinar: Dr. Daniel Smith

The Richard E. Tapia Center for Excellence and Equity at Rice University sponsored a webinar featuring MolSSI Software Scientist, Dr. Daniel Smith, on Thursday, March 22nd, at 4:00pm EDT. The webinar recording is available here: As scientists routinely work on an increasingly smaller scale, we continuously find and explore phenomena that are sometime quite counterintuitive […]