From owner-chemistry@ccl.net Thu Feb 14 19:29:01 2008 From: "DIEGOI GOMEZ darkego21^_^yahoo.com" To: CCL Subject: CCL:G: rotation of an adsorbate Message-Id: <-36299-080214191051-4358-n7gdjvDA/CAzq5h8q9m3KQ^^^server.ccl.net> X-Original-From: DIEGOI GOMEZ Content-Transfer-Encoding: 8bit Content-Type: multipart/alternative; boundary="0-262750834-1203034205=:82670" Date: Thu, 14 Feb 2008 16:10:05 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: DIEGOI GOMEZ [darkego21#yahoo.com] --0-262750834-1203034205=:82670 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit hello!! 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 soumya_samineni=rediffmail.com" wrote: Sent to CCL by: "soumya samineni" [soumya_samineni=rediffmail.com] Hi all, I am trying to generate the PES of the adsorption of methane over Pt surface for a bench mark calcualtion. 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 fixed .. I hope some one will help me how to go about it thanx in advance soumyahttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txtDiego Armando Gómez Hernández Licenciado en Química Universidad Distrital Francisco José de Caldas Bogotá-Colombia --------------------------------- Be a better friend, newshound, and know-it-all with Yahoo! Mobile. Try it now. --0-262750834-1203034205=:82670 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: 8bit hello!!

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 soumya_samineni=rediffmail.com" <owner-chemistry * ccl.net> wrote:

Sent to CCL by: "soumya samineni" [soumya_samineni=rediffmail.com]
Hi all,
I am trying to generate the PES of the adsorption of methane over Pt surface for a bench mark calcualtion.
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 fixed ..
I hope some one will help me how to go about it

thanx in advance
soumya







Diego Armando Gómez Hernández
Licenciado en Química
Universidad Distrital Francisco José de Caldas
Bogotá-Colombia

Be a better friend, newshound, and know-it-all with Yahoo! Mobile. Try it now. --0-262750834-1203034205=:82670--