LIGPLOT parameters: 9. MINIMIZATION PARAMETERS

LIGPLOT parameters

9. MINIMIZATION PARAMETERS

The parameters that control the way that LIGPLOT minimizes a given plot (in terms of reducing the numbers of atom-atom, bond-bond and atom-bond overlaps) are given at the end of the ligplot.par file.

It is unlikely you will need to alter these values, although sometimes you might get a better plot by altering the parameters by trial-and-error.

A far better way of improving a cluttered or unclear plot is by modifying the ligplot.pdb file, as described in section 6.


MINIMIZATION PARAMETERS
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  0.25    <- Atom-atom clash parameter
  0.25    <- Bond-atom clash parameter
 10.0     <- Bond-overlap score
  1.00    <- Weight for bond-overlap term, relative to atom-clash term
 50.0     <- Weight for term giving H-bond deviation from ideal value
  7.0     <- Blow-distance for H-bonded groups (in Angstroms)
 15.0     <- Furthest move-distance for H-bonded groups (in Angstroms)