Modar MD Energies profile viewer

  • The energies profile of MD simulation is stored in a binary format file, and Modar provides a GUI utilities “viewene” to view the profile.

    ./viewene run.ene

  • Here are snapshots of Linux version “viewene”:

    Main window:

    The main window shows all energy terms available in the “ene” file fed, and to view any one of them just need to click the button, for instance, below is the potential energy fluctuation.

    And it supports reloading automatically, it's useful for test jobs on local.

  • Modar also provide a console version energies profile viewer named in “vie”

  • Below is a snapshot shown how it works:
    [mengen@centos64 villin]$ ~/vie step9_final.ene
    Total 23 terms found in file step9_final.ene
     Idx  Name
       0  MD Time (ps)
       1  Bond
       2  Angle
       3  Urey
       4  Dihedral
       5  ImprDihe
       6  Cmap
       7  EleNB14
       8  VdwNB14
       9  NB
      10  EwExcl
      11  EwKsum
      12  EwSelf
      13  Potential
      14  Temperature
      15  PressureI
      16  VirialI
      17  Volume
      18  Density
      19  PistonPE
      20  PistonKE
      21  SurfT
      22  Kinetic
    Please try command:
            /home/mengen/vie 0 1 step9_final.ene > term12.txt
      to extract 1st term "MD Time (ps)" and 2nd term "Bond" to file term12.txt 


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