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

Computational Biology of Membrane Proteins

Since 1988 Illinois researchers have consistently honed their skills in parallel computing, which enabled them to elucidate dynamic processes occurring in many membrane proteins and produce exciting discoveries. 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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