Introduction

OpenMM is a molecular dynamics simulation toolkit with a unique focus on extensibility. It allows users to easily add new features, including forces with novel functional forms, new integration algorithms, and new simulation protocols. Those features automatically work on all supported hardware types (including both CPUs and GPUs) and perform well on all of them. In many cases they require minimal coding, just a mathematical description of the desired function. They also require no modification to OpenMM itself and can be distributed independently of OpenMM. This makes it an ideal tool for researchers developing new simulation methods, and also allows those new methods to be immediately available to the larger community.

Publications

  1. OpenMM 7: Rapid development of high performance algorithms for molecular dynamics.
    Cite this
    Eastman P, Swails J, Chodera JD, McGibbon RT, Zhao Y, Beauchamp KA, Wang LP, Simmonett AC, Harrigan MP, Stern CD, Wiewiora RP, Brooks BR, Pande VS, 2017-07-01 - PLoS computational biology
  2. OpenMM: A Hardware Independent Framework for Molecular Simulations.
    Cite this
    Eastman P, Pande VS, 2015-07-01 - Computing in science & engineering

Credits

  1. Peter Eastman
    Developer

    Department of Chemistry, Stanford University, United States of America

  2. Jason Swails
    Developer

    Department of Chemistry and Chemical Biology and BioMaPS Institute, Rutgers University, United States of America

  3. John D Chodera
    Developer

    Computational and Systems Biology Program, Sloan Kettering Institute, United States of America

  4. Robert T McGibbon
    Developer

    Department of Chemistry, Stanford University, United States of America

  5. Yutong Zhao
    Developer

    Department of Chemistry, Stanford University, United States of America

  6. Kyle A Beauchamp
    Developer

    Computational and Systems Biology Program, Sloan Kettering Institute, United States of America

  7. Lee-Ping Wang
    Developer

    Department of Chemistry, University of California, United States of America

  8. Andrew C Simmonett
    Developer

    Laboratory of Computational Biology, National Heart, United States of America

  9. Matthew P Harrigan
    Developer

    Department of Chemistry, Stanford University, United States of America

  10. Chaya D Stern
    Developer

    Tri-Institutional PhD Program in Chemical Biology, Memorial Sloan Kettering Cancer Center, United States of America

  11. Rafal P Wiewiora
    Developer

    Tri-Institutional PhD Program in Chemical Biology, Memorial Sloan Kettering Cancer Center, United States of America

  12. Bernard R Brooks
    Developer

    Laboratory of Computational Biology, National Heart, United States of America

  13. Vijay S Pande
    Investigator

    Department of Computer Science, Stanford University, United States of America

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Summary
AccessionBT002353
Tool TypeApplication
Category
PlatformsLinux/Unix
TechnologiesC++
User InterfaceTerminal Command Line
Download Count0
Country/RegionUnited States of America
Submitted ByVijay S Pande