First 2019 Software Fellowship Competition

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 […]

MolSSI Software Fellow Webinar

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 […]

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 […]