parameter

description

default

\(boxr\)

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 (kg/l) 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 \(boxx\), \(boxy\) and \(boxz\)

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

\(iunit\)

Unit for atomic coordinates given in the input:

• 0: Atomic units (Bohrs)
• 1: Angstrom

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 much overlap there may be between the two closest atoms

0.2

\(vdwfact\)

Parameter to relate "Sum of atomic volumes" to "Total volume" (see this paper)

0.715