CCL: couple AM1 and Molecular Dynamics

 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