The MolSSI QCArchive Blog

The MolSSI QCArchive project is a platform to compute, organize, and share large-scale quantum chemistry data. The QCArchive team has developed many new technologies aimed to help the computational molecular sciences community and have overcome several challenges as well. To share their experience, the QCArchive team has begun blogging about the project to share technical details, […]

MolSSI Workshop: Machine Learning and Chemistry: Challenges on the Way Forward

Organizers: Pratyush Tiwary (U. Maryland), Olexandr Isayev (Carnegie Mellon U.), Adrian Roitberg (U. Florida) Location:  College Park, Maryland Dates: 16-18 November 2019 In recent years, the field of machine learning (ML) has seen an incredible surge in interest. From image classifiers to board games, ML and big data and internet are making large impacts in nearly every field. […]

MolSSI Workshop: Molecular Dynamics Software Interoperability

Organizers: Matthieu Chavent​ (IPBS, Toulouse, France), ​John Chodera​ (MSKCC, New York, USA), Karmen Čondić-Jurkić (MSKCC, New York, USA), ​Erik Lindahl​ (KTH, Stockholm, Sweden), ​Jean-Phillip Piquemal (Sorbonne Université, Paris, France) Location: Brooklyn, New York Dates: 3-5 November 2019 There are now multiple well-established packages to perform molecular dynamics (MD) simulations (AMBER, CHARMM, GROMACS, NAMD, OPENMM, TINKER, etc.), each with […]

MolSSI Workshop: Software for Advanced Potential Energy Surfaces

Organizers: Teresa Head-Gordon (U.C. Berkeley) and Susan B. Sinnott (Penn State U.) Location: Berkeley, California Dates: 1-2 August 2019 Advanced potential energy surfaces, defined as classical or reactive chemistry treatments beyond widely available classical fixed charge pairwise-additive force fields, are encountering software-related obstacles that inhibit their application to grand challenge chemistry problems: computational cost of […]

MolSSI Workshop: The Open Molecular Science Cloud in Perugia and Rome, Italy

The MolSSI was pleased to sponsor a select number of graduate students and postdocs from the U.S. to participate in a workshop on cloud computing in the molecular sciences.  The workshop had two components: A symposium and hands-on training event September 2-5, 2019, at the Hotel GIO in Perugia, Italy A project writing workshop September 5-6, […]

Congratulations to the 2019-B MolSSI Seed Software Fellows! 

After reviewing nearly 40 impressive applications, the MolSSI is pleased to announce that the Science and Software Advisory Board has chosen the winners of the 2019-B Seed Software Fellowships! They are: Jennifer Clark, North Carolina State Samuel Greene, University of Chicago Sina Mostafanejad, Florida State University Dr. Janos Sarka, Texas Tech University Nicholas Stair, Emory […]

Congratulations to the 2019-B MolSSI Investment Software Fellows!

After reviewing nearly 40 impressive applications, the MolSSI is pleased to announce that the Science and Software Advisory Board has chosen the winners of the 2019-B Investment Software Fellowships! They are: Giuseppe Barbalinardo, University of California, Davis Dr. Hannah Bruce Macdonald, Sloan Kettering Cancer Center Bradley Dice, University of Michigan Lauren Koulias, University of Washington […]

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 […]

MolSSI Sustainable Software Symposium at Spring 2019 ACS Meeting

MolSSI is pleased to host the symposium “Sustainable Software for Computational Molecular Science” at the Spring 2019 ACS Meeting in Orlando from March 31-April 4, 2019. This program brings together leading researchers and software developers from academia and industry in the computational molecular sciences for a 5 day, 9 session meeting. Symposium DescriptionThe field of […]

2019 MolSSI Software Summer School

Applications for the 2019 MolSSI Software Summer School are now open! The 2019 MolSSI Software Summer School will be held at the Texas Advanced Computing Center (TACC) in Austin, Texas from July 22-31, 2019. The School will focus on early career graduate students in the computational molecular sciences (bio- and macro-molecular simulation, quantum chemistry, and materials science) […]