Congratulations to the First 2019 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 first round of Seed Software Fellowships for 2019! They are: Tucker Burgin, U. Michigan Sebastian Dick, Stony Brook U. Dr. Alex Holehouse, Washington U. in St. Louis Monika Kodrycka, Auburn […]
Better Together: The MolSSI PIs
The MolSSI started off as an idea—a vision for the future of the computational molecular sciences community, whose advancement is spurred by accessible and sustainable code. And, like most big ideas, it takes more than one person to bring it to fruition. The MolSSI is fortunate to have a team of incredible PIs working to elevate the […]
The Molecular Software Sciences Institute Launches New Open Force Field Consortium
Academic-industry collaboration designed to improve computer models used to guide pharmaceutical drug discovery BLACKSBURG, Virginia, November 13, 2018 // — Today, the Molecular Software Sciences Institute (“The MolSSI”) announced the launch of The Open Force Field Consortium (“OpenFF Consortium”), an academic-industry collaboration designed to improve computer models used to guide pharmaceutical drug discovery. This effort, […]
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 […]
Mentorship and the MolSSI
September saw the opening of applications for our 6-month Seed Fellowships, an award that serves to set our Fellows on firm software-engineering footing for their research projects. By partnering each Fellow with a Software Scientist, they have a direct contact for questions, concerns, and ideation around software development for their individual research goals. Thus, mentorship is […]
MolSSI Software Fellow Webinar: Molecular simulation control and extension with gmxapi for GROMACS
The gmxapi code is a framework and front-end designed to support new methods in molecular simulation. A Python package provides a scriptable interface to manage ensembles of simulations. A C++ extension interface allows researchers to attach custom code to a high-performance GROMACS simulation. The first beta release (gmxapi 0.0.4 March, 2018) demonstrated a restrained ensemble […]
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 […]
Sustainable Software Supports Lasting Solutions
When you hear the word “sustainable”, what comes to mind? The environment; recycling; longevity of a product or place; maybe even the color green? Software probably isn’t your first thought. Here at MolSSI, however, sustainable software is an ongoing discussion among our staff. When we say “sustainable”, we mean a solution that can solve the […]
First 2019 Software Fellowship Competition Now Open! (Deadline Extended)
New Deadline: October 8, 2018 The Molecular Sciences Software Institute (MolSSI) is pleased to announce the latest Software Fellowship competition and the first competition for the 2019 awards. These prestigious fellowships recognize advanced graduate students and postdocs pursuing the development of software infrastructure, middleware, and frameworks that will benefit the broader field of computational molecular […]