Webinar: Dr. Doaa Altarawy

The Richard E. Tapia Center for Excellence and Equity at Rice University is sponsoring a webinar featuring MolSSI Software Scientist, Dr. Doaa Altarawy, on Monday, April 23rd, at 4:00pm EDT. RSVP here: http://bit.ly/WebinarDoaaAltarawy Computational molecular science (CMS) software is facing many challenges. CMS programs contain millions of lines of code, are written in diverse programming languages, and […]

Summer School & Workshop: Computing

Organizers: Bert de Jong (LBNL), Robert Harrison (Stony Brook University, MolSSI), Edward Valeev (Virginia Tech), Carlos Simmerling (Stony Brook University) Location: Berkeley, CA Dates: 6-9 August 2018 The parallel computing in molecular sciences summer school is focused on educating and training a new generation of graduate students and postdocs in molecular sciences in advanced high-performance […]

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 […]