parameter

description

default

\(boxr\)

Radius of spherical box (with IBOX=1) or size of cubic box (with IBOX=2) (in Bohr)

0.0

\(boxx\)

Size of box in X-direction (in Bohr)

0.0

\(boxy\)

Size of box in Y-direction (in Bohr)

0.0

\(boxz\)

Size of box in Z-direction (in Bohr)

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

\(iradex\)

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 \(Molecule\) block.
If no radius is available for an atom with option 4/5, then:
- if a nonzero radius is given in the \(Molecule\) block, that one will be used,
- else a tabulated value will be used (Alvarez for most atoms).

1

\(iunit\)

Unit for atomic coordinates given in the input:

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

1

\(mxrot\)

Maximum number of rotational attempts for placing the molecule at random somewhere

125

\(mxtry\)

Maximum number of tries for placing the new molecule at random, with random angles φ and θ

1000

\(nsolute\)

Number of solutes to put (NO LONGER USED: Only included for backwards compatibility)

0

\(nsolvent\)

Number of solvents to put(NO LONGER USED: Only included for backwards compatibility)

0

\(overlap\)

Parameter indicating how much overlap there may be between the two closest atoms

0.4

\(solutename\)

Name of molecule that is the solute and should be placed at the origin as first molecule

-

\(radfact\)

Debug parameter (should be 1.0 at all times)

1.0