Modar internal command:

 shake

To setup shake constraint.

  • Syntax
     
    shake <subcommand> <argument> ...

  • Examples

    #to constrain Hydrogen relevant bonds

    shake bondH tol=1e-6 scale=1.0 maxite=500


  • Subcommands
    • bondH
      constrain all bond involving Hydrogen atoms

    • AngleH
      Add shake to all angles involving Hydrogen atoms

    • bond
      Constrain all bond involving atoms selected

      #to constrain bond CH only

      shake bond select=”hydrogen” select=”name C*”


    • angle
      Constrain all angle involving atoms selected

    • clear
      To release all shake setup previously.

    • print
      To print shake steup detail.


  • Arguments

    Tol=<real>

    Shake tolerance

    Scale=<real>

    Scaling factor for Lagrange multiplier iteration solving method.

    Maxite=<int>

    Maximal iteration count for solving constraints.

    Append=<bool>

    Declaring image groups by appending method, i.e. use this option to do multiple “shake” command.


  • Variables exported
    none



 

 

 

 

 

 

 

 

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