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 […]