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 […]

Second 2018 Phase-I Software Fellowship Competition Now Open!

Deadline: April 15, 2018 The Molecular Sciences Software Institute (MolSSI) is pleased to announce the third Software Fellowship competition and the second competition of 2018.  These prestigious awards will recognize advanced graduate students and postdocs pursuing the development of software infrastructure, middleware, and frameworks that will benefit the broader field of computational molecular sciences, including […]

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 is Seeking Software Scientists in Computer Science and Software Engineering

The Molecular Sciences Software Institute (MolSSI) located at Virginia Tech seeks candidates for multiple software scientist positions in the areas of computer science and software engineering. The successful candidates will be actively involved in an interdisciplinary team who will help design and develop software frameworks that will deliver new scientific advances in molecular sciences. The […]

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 […]