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 […]

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 […]

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 […]