NAMD: Scalable molecular dynamics based on the charm++ parallel runtime system

Bilge Acun; Ronak Buch; Laxmikant V Kale; James C. Phillips

doi:10.1201/b21930-5

NAMD: Scalable molecular dynamics based on the charm++ parallel runtime system

Bilge Acun, Ronak Buch, Laxmikant V Kale, James C. Phillips

Research output: Chapter in Book/Report/Conference proceeding › Chapter

Abstract

Nanoscale Molecular Dynamics (NAMD) is a scalable molecular dynamics (MD) application designed for high-performance atomic-level simulation of large biomolecular systems at a femtosecond time step resolution [1]. Used by tens of thousands of scientists-85,000 users since 2000-on everything from laptops and desktops to supercomputers and graphical processing units (GPUs) (even iPads!), NAMD has enabled significant breakthroughs in understanding the structure and the behavior of viruses and cellular organelles.

Original language	English (US)
Title of host publication	Exascale Scientific Applications
Subtitle of host publication	Scalability and Performance Portability
Editors	Tjerk P Straatsma, Katerina B Antypas, Timothy J Williams
Publisher	CRC Press
Pages	119-143
Number of pages	25
ISBN (Electronic)	9781351999243
ISBN (Print)	9781138197541
DOIs	https://doi.org/10.1201/b21930-5
State	Published - Jan 1 2017

ASJC Scopus subject areas

General Computer Science
General Mathematics
General Physics and Astronomy

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10.1201/b21930-5

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NAMD: Scalable molecular dynamics based on the charm++ parallel runtime system. / Acun, Bilge; Buch, Ronak; Kale, Laxmikant V et al.
Exascale Scientific Applications: Scalability and Performance Portability. ed. / Tjerk P Straatsma; Katerina B Antypas; Timothy J Williams. CRC Press, 2017. p. 119-143.

Research output: Chapter in Book/Report/Conference proceeding › Chapter

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NAMD: Scalable molecular dynamics based on the charm++ parallel runtime system

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