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Molecular Dynamics Language

eagle-i ID


Resource Type

  1. Software


  1. Resource Description
    The Molecular Dynamics Language (MDL) is intended to allow users to represent molecular dynamics (MD) simulations at a high level. This includes the ability to interact directly with running simulations and prototype new integration schemes using several different methods, including both objects and functions which update position and velocity sets. The language builds upon Python and uses a set of SWIG-wrapped libraries from the software framework ProtoMol, developed in part to meet the heavy performance requirements of long-range force computations. Adding and testing new force evaluation algorithms are helped through the modular design of MDL, as well as new simulation protocols. The API includes functionality to access simulation data, input and output data in different files and formats, add data plots, add different types of forces to individual integrators, use existing integrators from the ProtoMol framework in Python, and convert data vectors into fast Numeric arrays. MDL is currently available for 32-bit Linux and Mac OS X.
  2. Additional Name
  3. Contact
    Cickovski, Trevor
  4. Contact
    Izaguirre, Jesus
  5. Contact
    Sweet, Chris
  6. Used by
    University of Notre Dame
  7. Operating System
  8. Operating System
    Microsoft Windows
  9. Website(s)
Provenance Metadata About This Resource Record

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