L
Laxmikant V. Kale
Researcher at University of Illinois at Urbana–Champaign
Publications - 370
Citations - 44179
Laxmikant V. Kale is an academic researcher from University of Illinois at Urbana–Champaign. The author has contributed to research in topics: Load balancing (computing) & Runtime system. The author has an hindex of 55, co-authored 363 publications receiving 40211 citations. Previous affiliations of Laxmikant V. Kale include IBM & National Center for Supercomputing Applications.
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Journal ArticleDOI
Scalable molecular dynamics with NAMD
James C. Phillips,Rosemary Braun,Wei Wang,James C. Gumbart,Emad Tajkhorshid,Elizabeth Villa,Christophe Chipot,Robert D. Skeel,Laxmikant V. Kale,Klaus Schulten +9 more
TL;DR: NAMD as discussed by the authors is a parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems that scales to hundreds of processors on high-end parallel platforms, as well as tens of processors in low-cost commodity clusters, and also runs on individual desktop and laptop computers.
Journal ArticleDOI
NAMD2: Greater Scalability for Parallel Molecular Dynamics
Laxmikant V. Kale,Robert D. Skeel,Milind Bhandarkar,Robert Brunner,Attila Gursoy,Neal Krawetz,James C. Phillips,Aritomo Shinozaki,Krishnan Varadarajan,Klaus Schulten +9 more
TL;DR: The NAMD2 program is presented, which uses spatial decomposition combined with force decomposition to enhance scalability and modularly organized, and implemented using Charm++, a parallel C++ dialect, so as to enhance its modifiability.
Journal ArticleDOI
Scalable molecular dynamics on CPU and GPU architectures with NAMD.
James C. Phillips,David J. Hardy,Julio D.C. Maia,John E. Stone,João V. Ribeiro,Rafael C. Bernardi,Ronak Buch,Giacomo Fiorin,Jérôme Hénin,Wei Jiang,Ryan McGreevy,Marcelo C. R. Melo,Brian K. Radak,Robert D. Skeel,Abhishek Singharoy,Yi Wang,Benoît Roux,Aleksei Aksimentiev,Zaida Luthey-Schulten,Laxmikant V. Kale,Klaus Schulten,Christophe Chipot,Emad Tajkhorshid +22 more
TL;DR: The main features of NAMD are reviewed, including the variety of options offered by NAMD for enhanced-sampling simulations aimed at determining free-energy differences of either alchemical or geometrical transformations and their applicability to specific problems.
Scalable Molecular Dynamics with NAMD.
James C. Phillips,Klaus Schulten,Abhinav Bhatele,Chao Mei,Yanhua Sun,Eric Bohm,Laxmikant V. Kale +6 more
TL;DR: NAMD as mentioned in this paper is a parallel molecular dynamics code designed for highperformance simulation of large biomolecular systems, which can scale to hundreds of processors on high-end parallel platforms, as well as tens of processors in low-cost commodity clusters, and also runs on individual desktop and laptop computers.