NAMD/Charm++ development team

Please be sure to cite NAMD properly in your publications.

Looking for help with NAMD? Please read this first.

You may contact the current development team at namd@ks.uiuc.edu.

Fancy brochure on our glamorous lives: Bringing Computing to Life

Our dramatic history: Fashioning NAMD: A History of Risk and Reward by Lisa Pollack

Current Team

Principal Investigators

Primary Authors

  • James Phillips (versions 2.0-2.10)
  • Eric Bohm (versions 2.7-2.10)
  • Yanhua Sun (versions 2.9-2.10 Cray XE/XK optimization)
  • Nikhil Jain (version 2.10 native Charm++ inter-replica communication)
  • David Hardy (version 1.5, version 2.9 Drude model, version 2.10 multilevel summation method)
  • Jérôme Hénin (version 2.6 adaptive biasing force, version 2.7-2.10 collective variables)
  • Giacomo Fiorin (version 2.7-2.10 collective variables)
  • Sameer Kumar (versions 2.5-2.7, versions 2.8-2.10 IBM Blue Gene and POWER optimizations)
  • David Kunzman (version 2.7, version 2.10 Xeon Phi support)
  • Ryan McGreevy (version 2.9 symmetry restraints)
  • Chao Mei (versions 2.7-2.9 memory optimization, parallel I/O, and scaling)
  • David Tanner (versions 2.8-2.9 implicit solvent)
  • Chris Harrison (version 2.7 collective variables (validation into NAMD only), alchemical free energy methods, and soft core potentials)
  • David B. Wells (version 2.7 Grid Forces)
  • Peter Freddolino (version 2.7 tabulated potentials and TIP4P support)
  • Robert Brunner (version 2.7 tabulated potentials, Grid Forces multiple grids and distributed grid storage)
  • Abhinav Bhatele (version 2.7)
  • Chee Wai Lee (version 2.7)
  • Floris Buelens (version 2.7 thermodynamic integration and tail corrections)
  • Surjit B. Dixit (version 2.4 alchemical free energy perturbation)
  • Christophe Chipot (version 2.4 alchemical free energy, version 2.6 adaptive biasing force)
  • Gengbin Zheng (versions 2.1-2.5)
  • Paul Grayson (version 2.4 GROMACS compatibility)
  • Fangqiang Zhu (version 2.3 AMBER compatibility)
  • Robert Brunner (versions 1.3-2.2)
  • Justin Gullingsrud (verion 2.1 PME and interactive MD features)
  • Milind Bhandarkar (version 2.0)
  • Aritomo Shinozaki (version 2.0)
  • David Hurwitz (version 2.0 free energy perturbation features)
  • Neal Krawetz (versions 1.5-2.0)
  • Attila Gursoy (versions 1.0-1.5, 2.0 design)
  • Mark Nelson (versions 1.0-1.4)
  • Bill Humphrey (versions 1.0-1.4)
  • Andrew Dalke (version 1.0)

Supporting Software

  • Versions 2.0 and later are based on Charm++.
  • Versions 2.0 and later use Tcl/Tk for scripting.
  • Versions 2.2 and later use FFTW in the PME algorithm.
  • Simulation setup, analysis, and visualization are done with VMD.
  • Versions 1.0 - 1.5 were based on PVM.
  • The fast multiple algorithm was once implemented with DPMTA.
  • Particle mesh Ewald was once implemented with DPME.

Funding Sources

External Development Platforms