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.
Program Webpage: www.cpmd.org
CPMD Tutorial (Developed by Carme Rovira, Roger Rosseau, and Alex Kohlmeyer)
- Exercise 1: Electron Structure and Geometry Optimization
(hydrogen molecule, water molecule, ammonia molecule)
- 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)
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)
stewart (at) cnf.cornell.edu
Cornell Nanoscale Facility