June 25, 2020

The Theoretical and Computational Biophysics Group at the University of Illinois is proud to announce the public release of a new version of NAMD, a parallel, object-oriented molecular dynamics code designed for high-performance simulation of large biomolecular systems. NAMD is distributed free of charge and includes source code. NAMD development is supported by the NIH National Institute of General Medical Sciences through grant number NIH P41-GM104601.

NAMD 2.14b2 has many advantages over NAMD 2.13, including:

- Hybrid single-dual topology alchemical free energy calculation

- Improvements to alchemical free energy calculation

- Improvements to hybrid QM/MM simulation

- Updated collective variables module, featuring:

   - More flexible colvars scripting interface

   - Geometric path collective variables

   - Volumetric map-based variables

- Update to random acceleration MD (RAMD) 5.0.5

- Update to Charm++ 6.10.1, enabling:

   - Improved scaling on InfiniBand via ucx network layer

   - Improved multi-copy on POWER via pamilrts network layer

   - Clean exit with non-zero status for many failures

- Support for CUDA versions 8.0-11.0 on Kepler or newer GPUs

Details at http://www.ks.uiuc.edu/Research/namd/2.14/features.html

NAMD is available from http://www.ks.uiuc.edu/Research/namd/

For your convenience, NAMD has been ported to and will be installed on the machines at the NSF-sponsored national supercomputing centers. If you are planning substantial simulation work of an academic nature you should apply for these resources. Benchmarks for your proposal are available at http://www.ks.uiuc.edu/Research/namd/performance.html

The Theoretical and Computational Biophysics Group encourages NAMD users to be closely involved in the development process through reporting bugs, contributing fixes, periodical surveys and via other means. Questions or comments may be directed to namd@ks.uiuc.edu.

We are eager to hear from you, and thank you for using our software!