Re: CCL: W:Calculation of the electrost potential of a single surface in a crysta

[FyD <fyd]~[u-picardie.fr>]

 Sent to CCL by: FyD [fyd]~[u-picardie.fr]
 Quoting CCL <owner-chemistry]~[ccl.net>:
 > Sent to CCL by: "Adrian  Villegas"
 <adriano]*[eps.mcgill.ca>
 Did you look at our program RESP ESP charge Derive (R.E.D. version II)
 http://www.u-picardie.fr/labo/lbpd/RED/
 > Has any of you calculated the electrostatic potential using (Gaussian 03)
 > for a particular face of a crystal?
 In R.E.D., you can control the molecular orientation of your systems...
 > I assume that I have to define a specific grid for that particular face
 > in order to distinguish it from the overall electrostatic potential
 estimated
 > for the entire molecule.
 > How should I do this?
 You might find information about what you want to do in
 http://www.u-picardie.fr/labo/lbpd/RED/RED-II.pdf
 Regards, Francois
 --
   F.-Y. Dupradeau
 DMAG EA 3901 & Faculte de Pharmacie, Amiens, France
 The Scripps Research Institute, La Jolla, CA, USA
        --
 http://www.u-picardie.fr/labo/lbpd/FyD.htm