Dr. Axel Kohlmeyer

Associate Director & Associate Vice Dean

Dipl. Chem., Ulm University, Germany (1995)
Dr. rer. nat., Ulm University, Germany (2000)

Office: Bio-Life Building, Room 113D
Office: Wachman Hall, Room 428
E-mail: a.kohlmeyer@temple.edu
Voice: +1-215-204-4215
Fax: +1-215-204-2257
Web: personal homepage

Appointments

2011 - now: Associate Vice Dean for Scientific Computation, College of Science & Technology, Temple University
2011 - now: Assistant Vice President for High-Performance Computing, Computer Services Department, Temple University
2009 - now: Associate Director, Institute for Computational Molecular Science, Temple University
2009 - 2011: Associate Professor of Research, College of Science & Technology, Temple University
2005 - 2009: Associate Director, Center for Molecular Modeling, University of Pennsylvania
2000 - 2005: Research Associate, Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum

Interests

Multi-scale, Coarse Grain, Classical, ab initio, and hybrid QM/MM molecular dynamics (MD) simulations with extension to Discrete Element Modeling (DEM)
Software development (methods and parallelization) for parallel MD and related codes with focus on multi-threading (e.g. LAMMPS, HOOMD)
Software development for visualization and analysis of molecular system data from simulations (e.g. VMD)
Education in scientific and high-performance computing, organization of workshops and tutorials

Awards

2001 Wolfgang Hande Preis for e-Learning, 1^st place

Selected Publications

Micellization studied by GPU-accelerated coarse-grained molecular dynamics, B.G. Levine , D.N. LeBard , R.H. DeVane , W. Shinoda , A. Kohlmeyer, M.L. Klein, J. Chem. Theory Comput. in press, (Link)
Implementing Molecular Dynamics on Hybrid High Performance Computers - Particle-Particle Particle-Mesh, W.M. Brown, A. Kohlmeyer, S.J. Plimpton, A.N. Tharrington, Comp. Phys. Comm. in press (Link)
Fast Analysis of Molecular Dynamics Trajectories with Graphics Processing Units: Radial Distribution Function Histogramming, B.G. Levine, J.E. Stone, A. Kohlmeyer, J. Comput. Phys. 230(9), 3556-3569 (2011) (Link)
Immersive Molecular Visualization and Interactive Modeling with Commodity Hardware, J. E. Stone, A. Kohlmeyer, K. L. Vandivort, and K. Schulten, Lecture Notes in Computer Science, 6454 382-393 (2010), (Link)
Ab initio molecular dynamics study of supercritical carbon dioxide including dispersion corrections , S. Balasubramanian, A. Kohlmeyer, M. L. Klein, Journal of Chemical Physics 131, 144506 (2009). (Link)
Free energy landscape of a DNA-carbon nanotube hybrid using replica exchange molecular dynamics, R. R. Johnson, A. Kohlmeyer, A. T. C. Johnson, M. L. Klein, Nano Letters 9 (2), 537541 (2009). (Link)
Probing peptide nanotube self-assembly at a liquid-liquid interface with coarse-grained molecular dynamics, E. Khurana, R. H. DeVane, A. Kohlmeyer, M. L. Klein, Nano Letters 8 , 3626-3630 (2008). (Link)
X-ray diffraction and computation yield the structure of alkanethiols on gold(111), A. Cossaro, R.Mazzarello, R. Rousseau, L. Casalis, A. Verdini, A. Kohlmeyer, L. Floreano, S. Scandolo, A. Morgante, M.L. Klein, G. Scoles, Science 321, 943-946 (2008). (Link)
First principles calculation of phonon dispersion, thermodynamic properties and B1-to-B2 phase transition of lighter alkali hydrides., W. Yu, C. Jin, A. Kohlmeyer, J. Phys.: Condens. Matter 19, 086209 (2007). (Link)
Benchmark Analysis of 64-bit Servers for Linux Clusters for Application in Molecular Modeling, S. Cozzini, A. Kohlmeyer, R. Rousseau, Proceedings of the 7th LCI International Conference on Clusters (2006). (Link)
Folding and Unfolding of an Elastinlike Oligopeptide: "Inverse Temperature Transition" Reentrance, and Hydrogen-Bond Dynamics., E. Schreiner, Ch. Nicolini, B. Ludolph, R. Ravindra, N. Otte, A. Kohlmeyer, R. Rousseau, R. Winter, D. Marx, Phys. Rev. Lett. 92, 148101 (2004). (Link)