CCL:G: rotation of an adsorbate
- From: DIEGOI GOMEZ <darkego21:yahoo.com>
- Subject: CCL:G: rotation of an adsorbate
- Date: Thu, 14 Feb 2008 16:10:05 -0800 (PST)
if you are using Gaussian, you can try to freeze each
cartesian coordinate of each atom that you want and then let the others
free. so you can do an relaxed or normal scan on any coordenate,
for example the dihedral for rotations.
(excuse me for my english
if any mistake was written, I'm just learning it)
soumya_samineni=rediffmail.com" <owner-chemistry * ccl.net>
Sent to CCL by: "soumya samineni"
I am trying to generate the PES
of the adsorption of methane over Pt surface for a bench mark
Translation of methane was no problem. But I am not able to
genarate input where in i can rotate the methane only and leave the surface
I hope some one will help me how to go about it
Armando Gómez Hernández
Licenciado en Química
Universidad Distrital Francisco José de Caldas
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