Gaussian cubegen and surface generators in Gaussview seem to only allow to map the ESP on SCF densities. I used G16 for the ESP generation. I would like to plot it on the solvent accessible surface. Is there any (free) software that allows me to do that?
In the example below, the system is a Mobius strip and the ESP was calculated using MOPAC but as Jmol is full compatible with Gaussian outputs, I think there will be no problem.
Mobius strip structure:
Mobius solvent-accessible surface (SAS):
Mobius electrostatic potential mapped on solvent-accessible surface:
To obtain the images above, the procedure was:
- load the output file from MOPAC with the graphical information.
- open the script console.
- create the SAS with the command:
isosurface ignore(solvent) sasurface 1.2
- map the electrostatic potential on SAS with the command:
isosurface resolution 6 sasurface map mep