Modar internal command:

 checkMSF

To check molecular structure to see whether there are violations to the force field.

  • Syntax and examples

    #to check MSF

    checkmsf tolbond=0.3 tolangle=30 tolcontact=0.8


  • Keywords

    tolBond=<real>

    The deviation of bond allowed in angstrom

    tolAngle=<real>

    The deviation of angle allowed in degree

    tolContact=<real>

    The closed contact allowed for nonbond pairs in angstrom

  • Variables exported

    nbadbonds

    Number of deviation bonds found

    nbadangles

    Number of deviation angles found

    nbadcontacts

    Number of bad contacts found


 

 

 

 

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