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 […]

Changing the World, One Fellow at a Time

Our Software Fellows program is one of our highest impact endeavors to date. The purpose of this fellowship is to provide Ph.D. and postdoctoral students with resources to succeed in their research, and to prepare them for continued academic and industry contributions. Not only do our fellows receive up to two years of funding, but […]

The MolSSI & the MERCURY Consortium

This year, the MolSSI will be hosting a pre-conference workshop at the 2018 MERCURY Conference, an annual meeting held by the MERCURY Consortium.  MERCURY– Molecular Education and Research Consortium in Undergraduate computational chemistRY–is an NSF-funded consortium of 27 computational chemistry faculty from 25 primarily undergraduate institutions across the US. It began in 2001 as a […]

Congratulations to the 2018 Phase-II MolSSI Software Fellows!

The MolSSI Board of Directors is pleased to announce that the Science and Software Advisory Board has chosen these Phase-I fellows to continue onto Phase-II! They are: Caitlin Bannan, University of California, Irvine Dr. M. Eric Irrgang, University of Virginia Aaron Mahler, Duke University Justin Provazza, Boston University Dr. Tyler Takeshita, University of California, Berkeley […]

The Road Less Traveled: Psi4NumPy

Being an interdisciplinary organization, we have the pleasure of watching our scientists succeed as part of The MolSSI and within their individual fields. Dr. Daniel G.A. Smith has celebrated a recent accomplishment we are thrilled about: a published paper in the Journal of Chemical Theory and Computation. His work– “Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations […]

Congratulations to the 2018 Phase-I MolSSI Software Fellows!

After reviewing nearly 50 impressive applications, the MolSSI Board of Directors is pleased to announce that the Science and Software Advisory Board has chosen the winners of the second round of Phase-I Software Fellowships for 2018! They are: Emiliano Deustua, Michigan State University Mojtaba Haghighatlari, University at Buffalo Jennifer Hays, The University of Virginia Nathan […]