The Orozco-Luque molecular electrostatic potential map [40] for a cross-section through a system is calculated and printed. The output is written to <filename>.mep and <filename>.tab
In order to use MEP=1, extra data are needed at the end of the normal data-set. The extra data consist of four lines of numbers, as defined in the Table.
Table:
Extra Data Required by MEP=1
Extra Line
Description
1
Bottom left-hand corner of cross-section (three numbers)
(All coordinates are Cartesian and are in Ångstroms)
2
Top left-hand corner of cross-section (three numbers)
3
Bottom right-hand corner of cross-section (three numbers)
4
Step-size in Ångstroms for points from (1) to (2)
An example of a MEP=1 data set is given in Figure 1; the corresponding plot is shown in Figure 2. This plot can be compared with the
PMEP plot.
Figure 1:
Calculation of ESP Cross-Section in Formaldehyde using the Orozco-Luque Model
Line
* 1scf AM1 mep=1
* Formaldehyde (Cross-section in plane of molecule)
* Generate a 2-D grid of MEP potentials for 'meplot' to use
* O 0.00000000 0 0.0000000 0 0.0000000 0 0 0 0
* C 1.22732374 1 0.0000000 0 0.0000000 0 1 0 0
* H 1.11047287 1 122.2253516 1 0.0000000 0 2 1 0
* H 1.11048351 1 122.2158646 1 179.9998136 1 2 1 3
*
1 -2.3 2.7 0 (Note: For 'meplot' to work, the first coordinate of line 2
2 -2.3 -2.7 0 here must be the same as the first coordinate of line 1)
3 4.1 2.7 0
4 0.2
Figure 2:
Molecular Electrostatic Potential around Formaldehyde
