Highlights of our Work

Made with VMD

VMD supports the broadest possible range of hardware platforms of value to molecular scientists. ARM processors have dominated mobile phone and tablet platforms due to their energy efficiency and customizability. Our investigation of GPU-accelerated ARM platforms for molecular modeling demonstrated their potential, as as we previously reported. Recently ARM platforms have become significantly more performant, with today's state-of-the-art 64-bit ARM CPUs beginning to turn up in top ranked supercomputers, public clouds such as AWS, and both laptop and desktop PCs. Apple has released new Mac laptop and desktop computers based on its own "M1" 64-bit ARM processors. VMD 1.9.4 adds support for the new Apple M1 platform and MacOS 11, a major new version of MacOS that supports hardware based on both Intel x86 and Apple ARM M1 processors. The new VMD builds for Apple M1 platforms uses 64-bit addressing to facilitate efficiently working with very large macromolecular systems and biomolecular complexes limited only by memory capacity. To provide the best possible performance on the new ARM-based platforms by Apple and other vendors, VMD incorporates hand-vectorized loops for NEON SIMD instructions, enabling rapid alignment of atomic structures with cryo-EM densities, and interactive animation of molecular surfaces with QuickSurf, and molecular orbital visualizations from quantum chemistry calculations and hybrid QM/MM simulations. The new VMD builds for Apple M1 Mac hardware are available from the VMD home page.

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

Quantum Biology and Polyenes-When Theorists and Experimentalists Unite

Starting with a discovery at Harvard in 1971 of a hidden state, Klaus Schulten spent a large portion of his career demystifying the polyenes, versatile molecules central to vision and photosynthesis. By Lisa Pollack. Read more


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    Highly Cited

    NAMD - A parallel, object-oriented molecular dynamics program. International Journal of Supercomputer Applications and High Performance Computing, 10:251-268, 1996.   
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