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RGC options in the $OPT namelist


   There a few ways to obtain the total volume of the box, if not given through the
   BOXX,BOXY,BOXZ,BOXR parameters. If the DENSITY parameter is not zero, then the volume will be calculated
   with that parameter and the total mass of all atoms, else the total VanderWaals volume (sum of
   volumes of atomic spheres) will be divided by VDWFACT to get the total volume.

Parameter Description Default value

BOXR Radius of spherical box (with IBOX=1) or Size of cubic box (with IBOX=2) 0.0

BOXX Size of box in X-direction 0.0

BOXY Size of box in Y-direction 0.0

BOXZ Size of box in Z-direction 0.0

DENSITY Macroscopic density to be realized 0.0

IBOX


     Kind of image box used

     
       
         0
         :
         No box present
       
       
         1
         :
         Spherical box with radius BOXR
       
       
         2
         :
         Cubic box with side BOXR
       
       
         3
         :
         Rectangular box with sides BOXX, BOXY, BOXZ

1

IFULL


     Parameter specifying if all atoms or only c.o.m. of molecules should be inside box

     
       
         0
         :
         All atoms should be inside box
       
       
         1
         :
         C.o.m. of molecules should be inside box

0

INEAR

Number of near molecules to keep track of

3

IRADEX


     Type of atomic radii used.

     
       
         1
         :
         "Optimal" radii for RGC
       
       
         4
         :
         Frecer's charge dependent radii (H-Ar)
       
       
         5
         :
         Miertus's charge dependent radii (H-Ar)
       
     


     Note:

     - This option will always overrule any radius specified in the SOLUTE/SOLVENT block.

     - If no radius is available for an atom with option 4/5, then if a nonzero radius is given in
     the SOLUTE/SOLVENT block, that one will be used, else a tabulated value will be used
     (Bondii for some atoms; -99.999 if unknown => this will make the program stop,
     and you will have to specify a radius in the SOLUTE/SOLVENT block).

1

IUNIT


     Atomic coordinates unit on input

     
       
         0
         :
         Atomic units (Bohrs)
       
       
         1
         :
         Angstroms

0

MXTRY Maximum number of tries 100000

NSOLUTE Number of solutes to put 0

NSOLVENT Number of solvents to put 0

OVERLAP

Parameter indicating how many overlap there may be between two closest atoms

0.2

VDWFACT Parameter to relate Sum of atomic volumes to Total volume 0.715

Before RGC

After RGC