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

 


  Contact us

  Phone: 400-660-8656
  Email: support@beemd.org

 

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