Knowledge Base

Article ID: 1210 - Last Modified: February 8, 2012

How do I get more output from a Jaguar ESP calculation?

If you just want the ESP values but no grid points then include the keyword setting ip172=2 in the gen section of your input file. The ESP values will be written to a file called jobname.resp.

If you also want to print out the grid points then there are two choices. The first choice is to select a cubic grid array by including the keyword setting gcharge=-2 in the gen section. In this case the first line of the .resp file indicates the number of atoms in the molecule and the number of grid points. The next several lines list the cartesian coordinates, in bohrs, of the atoms in your molecule. Then come 4 columns containing the ESP and the coordinates, again in bohrs, of the grid points.

The second choice is to use your own grid points, as follows. Set gcharge=-6 and add a line like the following to the input file (outside of any other section):

GPTSFILE:filename

The filename must include the path to the file. Each grid point location in the GPTSFILE must be given in the following format:

x-coord y-coord z-coord weight

where the coordinates are specified in angstroms, and the grid weights should be '0' if you don't want to use them (they're for adjusting the RMS error of charge fits).

The units used for the electrostatic potential are kcal/mol.

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