From owner-chemistry.,at,.ccl.net Fri Nov 17 04:26:01 2006
From: "Igor Avilov avilovi-*-averell.umh.ac.be" <owner-chemistry a server.ccl.net>
To: CCL
Subject: CCL: couple AM1 and Molecular Dynamics
Message-Id: <-33052-061117042403-10208-evH57RjwL1Dw8PcA9B/uWw a server.ccl.net>
X-Original-From: "Igor Avilov" <avilovi!=!averell.umh.ac.be>
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Date: Fri, 17 Nov 2006 10:23:28 +0100
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Sent to CCL by: "Igor Avilov" [avilovi . averell.umh.ac.be]
Dear Tatsis,

We recently used semi-empirical PM3 method to study conformational dynamics of sterically strained porphyrins in the triplet excited state (I. V. Avilov, E. I. Zenkevich, E. I. Sagun, and I. V. Filatov. J. Phys. Chem. A 2004, 108, 5684-5691) and AM1 to find different conformers of porphyrins' di-protonated forms (I.V. Avilov, A.Yu. Panarin, V.S. Chirvony. Chemical Physics Letters 389 (2004) 352-358).

Best regards,
Igor Avilov.

-----Original Message-----
> From: owner-chemistry|-|ccl.net [mailto:owner-chemistry|-|ccl.net]
Sent: jeudi 16 novembre 2006 11:42
To: Igor Avilov
Subject: CCL: couple AM1 and Molecular Dynamics


Sent to CCL by: "Tatsis A Vasileios" [me01136]~[cc.uoi.gr]
Hello to all CCLers!!!

I, recently, managed to couple two well known packages in order to get quantum molecular dynamics trajectories.
I am trying to find a way so i can validate my results(trajectories), (publications, other free software).

Thanks in advancehttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt