16
$\begingroup$

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?

$\endgroup$
0
10
$\begingroup$

The Jmol software is able to plot different surfaces.

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
$\endgroup$

Your Answer

By clicking “Post Your Answer”, you agree to our terms of service, privacy policy and cookie policy

Not the answer you're looking for? Browse other questions tagged or ask your own question.