option details are given in
Section 2.5.2.2.
1.3.2.3 - CALC INTER
The result of a scan for short intermolecular contacts based on van der Waals radii is written
to a .lis file. This calculation is automatically done as part of a CALC instruction. For the
corresponding keyboard instruction and additional options see
Section 2.5.2.5.
1.3.2.4 - CALC COORDN
The result of a geometry scan about non-hydrogen and non-carbon atoms within 3.6
Angstrom is written to a
.lis file. This calculation is done automatically as part of a CALC
instruction. For the corresponding keyboard instruction and additional options (see
Sections
2.5.2.7 and 2.5.2.8). There are two methods to do a CALC COORDN for a single atom.
1.
With a keyboard instruction: e.g.
CALC COORDN cu1 4.5 . This will give both a
listing on the graphical display and on the terminal window.
2.
Via the ORTEP menu button 'CALC COORDN' (
Section 1.4.1.6). Click on selected
atom.
1.3.2.5 - CALC METAL
This option lists metal metal distances (by default) within 5.0 Angstrom. This calculation is
done automatically as part of a CALC instruction. The corresponding keyboard instruction
CALC METAL radius (See
Section 2.5.2.9) gives the option to change the maximum
search distance (radius).
1.3.2.6 – CALC GEOM
This is a less extensive calculation and output version of the more elaborate 'CALC INTRA'
instruction. (See
section 2.5.2.3).
1.3.2.7 - H-BOND ANALYSIS
Tables with
D-H..A Bonds are generated and dispayed in the graphical window for
hydrogen bonds satisfying the default or specified distance and angle criteria.
1. Dist(D....A) < R(D) + R(A) + TOL1 (Default: TOL1 = 0.5 Angstrom)
2. Dist(H....A) < R(H) + R(A) + TOL2 (Default: TOL2 = -0.12 Angstrom)
3. Angle(D-H...A > TOL3 (Default: TOL3 = 100 Degrees)
The three parameter (p1, p2, p3) defaults can be changed with
SET PAR instructions
(associated parameters PAR[8], PAR[9] and PAR[10]). In addition, various network
analyses will be done. This calculation is done automatically as part of the CALC
instruction (see also
Section 2.5.2.6).
1.3.2.8 – TMA & Rigid Body Analysis
Several calculations are invoked (also part of the CALC ALL instruction) with this
instruction: Analysis of the displacement parameters, TLS-analysis (Shomaker & Trueblood,
1968) with an adapted and extended version of the code of Uri Shmueli, bond distance
correction based on the TLS results and the Hirshfeld Rigid Bond test (Hirshfeld, 1978).
Keyboard instruction:
HINCL)_(CARTESIAN)_where:_-_Rmax'>CALC TMA (Rmax) (Atmin) (HINCL) (CARTESIAN)
where:
- Rmax (Default 25%) determines whether a detailed analysis is done.
-
Atmin the minimum number of atoms in the fragment (Default 7).