Modar internal command:

 copyCoord

To swap coordinates from MD core to MSF manually, or to update MD core coordinates from MSF, or to copy coordinates to reference, file.  For coding efficiently and flexibly, Modar is designed with two sets coordinates, one for MSF, one for MD core. MSF one is for modeling and analysis, and it can be released on MD simulation stage; The core one is for simulation only, since we do not need to load MSF and some others unnecessary stuff for running a simulation. And each set has a native, ref1, and ref2 buffer. MD core use ref1, ref2 buffers for restraint and RMSD related functions.

  • Syntax and examples

    # update MD core coordinates

    copycoord msf2core

     

    copycoord core2msf

     

    copycoord toRef1  src=msf dst=msf

     

    copycoord toRef1  src=core dst=core

     

    copycoord toFile  outfile="xyz.txt" src=msf


  • Keywords

    src=<type name>

    Source can be “msf” or “core” only, the default value is “msf”,

    no need for msf2core, core2msf

    dst=<type namel>

    Destination can be “msf” or “core” only, the default value is “msf”, no need for msf2core, core2msf

    Outfile=<filename>

    Output file name to swap

  • Variables exported
    none


 

 

 

 

  Contact us

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

 

       我们长期和北京市计算中心合作提供计算培训服务，承接托管计算业务，如有需求请随时联系我们。