Highlights of our Work
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.
Editorials

The Future of Biomolecular Modeling

A 2015 TCBG Symposium brought together scientists from across the Midwest to brainstorm about what's on the horizon for computational modeling. See a summary of what these experts foresee. Read more

A Look Ahead

The Urbana NIH Center previews what it will propose for the 2017-2022 funding cycle. By Lisa Pollack. Read more

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TCBG members on TV newsSparing healthy microbes while using a novel antibioticTajkhorshid receives Beckman Institute Vision and Spirit AwardElectrified Peptides


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