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\(drf90\)

classical-only part of the Direct (or Discrete) Reaction Field (DRF) approach
Current version: 2012.01 (shared with CC-BY-NC license). See also all python tools and the drf90 pages.

EXTERNAL block/namelist for atomic data

to be updated soon
EXTERNAL block/namelist for atomic data
Here you can specify the atomic data (labels, charges, coordinates, polarizabilities, radii) with the following contents (see below for specification):
ATOMLABEL, CHARGE, X, Y, Z, ALFA, RADIUS
These should be separated by commas or spaces.

Furthermore, a few other options are available, which will be discussed below:
GROUPNOMCANALxx
SUBGR
Parameter Description
ALFA Atomic polarizability (a.u.). If zero or not present, default values will be supplied (depending on ITHOLE) coming from Van Duijnen/Swart's values.
ATOMLABEL The following atomic data should be specified: ATOMNAME, LABEL, MOLECULENAME, MOLECULENUMBER.
Note that this is free format, but internally it will be rearranged into ATNAM, with the following FORTRAN-FORMAT:
a2,1x,a4,1x,a7,1x,i4

ATOMNAME : Name of atom, i.e. H or Cu
LABEL : Label, either number within molecule, or one of the following:
BB-H, BB-C, BB-N, BB-O
to specify that they are BackBone atoms in a protein
MOLECULENAME : Name of molecule to which this atom belongs
MOLECULENUMBER : Number of molecule to which this atom belongs
CHARGE Atomic charge (a.u.)
GROUPNOMCANALxx Last line of a molecule to indicate molecular info.
Either option can be given with or without the rest,
BUT THE OPTIONS SHOULD ALWAYS BE AT THE SAME PLACE !!
GROUP (pos. 1-5) : Indicates that a GROUP polarizability should be used for Induction
NOMC (pos. 6-9) : NO Molecular Coordinate changes are possible, i.e. the molecule is static
ANALxx (pos. 10-15) : Analysis group of molecule (xx stands for an integer with format i2)
RADIUS
 Atomic VdW-radius (a.u.). If IRADEX=4 Frecer's charge dependent radii will be taken (available for H-Ar), else if IRADEX=5 Miertus' charge dependent radii will be taken (available for H-Ar), elseif zero or not present a default value will be supplied where available.
SUBGR Indicates that a SUBGRoup polarizability should be made, which will be used for Induction. This is helpful for big molecules with empty space at the center (viz. a donut).
The SUBGRoup comprises the atoms from the previous SUBGR (or first atom of molecule) till the last atom before this SUBGR.
X X-coordinate of atom, unit depending on IUNIT (see DRF block)
Y Y-coordinate of atom, unit depending on IUNIT (see DRF block)
Z Z-coordinate of atom, unit depending on IUNIT (see DRF block)