Archive
2017 MolSSI Software Summer School
The 2017 MolSSI Software Summer School will be focus on best practices in software engineering – version control, continuous integration, data management, programming paradigms, etc., all with an emphasis on computational molecular sciences.
Developing Community Best Practices for Molecular Simulation Software
This workshop kickstarted a process to develop and publicize collaborative best practice “checklists” for a range of different molecular simulation calculations. The workshop also addressed other improve approaches to educating starting researchers, including reviews and tutorial material.
Workshop on Excited States: Electronic Structure and Dynamics
MolSSI sponsored this Telluride Science Center workshop, focused on developments and applications of frequency-dependent and time-dependent electronic structure theories for calculating excited states and simulating electron dynamics.
Interoperability Workshop
This workshop focused on software interoperability issues in molecular sciences codes, with the goals of engaging community software developers of MM and QM codes to discuss previously identified use cases, to identify new use cases, and to identify existing solutions and ways to move forward to arrive at community solutions.
Coding Solvation Workshop
The present workshop will address the challenge of developing maintainable, modular, modern, and scalable software dedicated to the modeling of environment effects in Computational Molecular Sciences.
MolSSI Coding Workshop @ MERCURY
This workshop will offer up to 30 undergraduate attendees at the MERCURY Consortium 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 software, how to make modifications to these software packages, and how to submit those changes for inclusion in the GitHub repository.
MolSSI Workshop on Core Software Blocks in Quantum Chemistry
This workshop focused on some of the core components of quantum chemistry software packages, particularly tensor algebra and integral libraries.
MolSSI Launch
The MolSSI launch event was held on Tuesday, April 4th, at the Hotel Nikko in San Francisco. An excellent crowd attended to enjoy food, drinks, and lots of information about how the Institute can benefit the global computational molecular sciences community.
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