NAMD goes quantum: an integrative suite for hybrid simulations
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Updated: Feb 12, 2026

Scalable Quantum Integrated Circuits on Superconducting Two-Dimensional Electron Gas Platform
Published on: August 2, 2019
Marcelo C R Melo1,2, Rafael C Bernardi1, Till Rudack1,3
1NIH Center for Macromolecular Modeling and Bioinformatics, Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, Urbana, Illinois, USA.
Abstract:
Hybrid methods that combine quantum mechanics (QM) and molecular mechanics (MM) can be applied to studies of reaction mechanisms in locations ranging from active sites of small enzymes to multiple sites in large bioenergetic complexes. By combining the widely used molecular dynamics and visualization programs NAMD and VMD with the quantum chemistry packages ORCA and MOPAC, we created an integrated, comprehensive, customizable, and easy-to-use suite (http://www.ks.uiuc.edu/Research/qmmm). Through the QwikMD interface, setup, execution, visualization, and analysis are streamlined for all levels of expertise.
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