Highlights of our Work

2024 | 2023 | 2022 | 2021 | 2020 | 2019 | 2018 | 2017 | 2016 | 2015 | 2014 | 2013 | 2012 | 2011 | 2010 | 2009 | 2008 | 2007 | 2006 | 2005 | 2004 | 2003 | 2002 | 2001

Release 3.0 of NAMD retains the same well-known parallel scaling capabilities of previous versions while adding improved support for GPU acceleration. A new GPU-resident mode has been introduced that more than doubles simulation performance for a single GPU and scales more efficiently across NVIDIA DGX architectures than NAMD's GPU-offload mode provided in the earlier version 2.x releases. With GPU-resident mode, NAMD is capable of simulating small systems, such as the 24k-atom DHFR using AMBER force field parameters, at a rate of more than 1 microsecond of simulated time per day. Several advanced features and enhanced sampling methodologies are available for GPU-resident mode, such as alchemical free energy methods, the Colvars collective variables module, and TCL forces.