National Nanotechnology Infrastructure Network

National Nanotechnology Infrastructure Network

Serving Nanoscale Science, Engineering & Technology

CPMD- Carr Parrinello Molecular Dynamics Code at NNIN

CPMD - Carr-Parrinello Molecular Dynamics Code


The Carr-Parrinello Molecular Dynamics package (CPMD) provides users with a powerful way to perform molecular dynamic simulations from first principles.


Time dependent ab-initio calculations offer an unique window on nanoscale processes. The CPMD code has been used to examine systems including protein active sites, liquid-surface interactions, and surface catalysts. The ability to examine interactions on the nanoscale makes this approach ideal for studying systems where chemical and biological interactions are critical.

Getting Started:

Program Webpage:

CPMD Manual (Online Version) or (PDF)

CPMD Tutorial      (Developed by Carme Rovira, Roger Rosseau, and Alex Kohlmeyer)

    • Exercise 2: Car-Parrinello Molecular Dynamics
      (hydrogen molecule, ammonia molecule - gas phase, glycine molecule - gas phase)
    • Exercise 3: Bulk Systems
      Bulk silicon, hydronium ion in bulk water)


Nicola Marzari (MIT) discusses Car-Parrinello Molecular Dynamics for the Nanoscale World [Slides] [Video on CNF MediaSite] at the 2006 CNF Fall Simulation Workshop, Building Nanostuctures Bit by Bit.

Running CPMD on the Nanolab Cluster

Relevant Research Articles:

Kuo, I. F. W. and Mundy, C. J., "Ab-initio molecular dynamics study of the aqueous liquid-vapor interface", Science, 303, 658 (2004).

Akola, J. and Jones, R. O., "ATP hydrolysis in water - A density functional study", Journal of Physical Chemistry B, 107, 11774 (2003).

Tuckerman, M. E., "Ab-initio molecular dynamics: basic concepts, current trends, and novel applications", Journal of Physics - Condensed Matter, 14, R1297 (2002).

Molteni, C., Frank, I., and Parrinello, M., "Modelling photoreactions in proteins by density functional theory", Computational Materials Science, 20, 311, (2001).

Alavi, A., Hu, P., Duetsch, T., Silverstrelli, P. L., and Hutter, J., "CO oxidation on Pt(111): An ab-initio density functional theory study", Physical Review Letters, 80, 3650, (1998)

(a more comprehensive list can be found here)

Questions, Comments...

Please contact:

Derek Stewart
stewart (at)
Cornell Nanoscale Facility