Modar internal command:

 replicate

To build a larger system by replicating from current system. It's usually used for building a solvent box.

  • Syntax
     
    replicate <argument> ...

  • Examples

    #to define a distance type reaction coordinate

    #compute number of replication for each dimmension

    nx=int($a/$lunit+1)

    ny=int($b/$lunit+1)

    nz=int($c/$lunit+1)

     

    #do replication

    replicate nx=$nx ny=$ny nz=$nz stride=($lunit,$lunit,$lunit)


  • Keywords

    nx=<int>

    ny=<int>

    nz=<int>

    The replicating dimensions

     

    Stride=<3d vector>

    Size of raw unit, i.e. the extension of current system

  • Variables exported
    none



 

 

 

 

 

 

 

 

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