From owner-chemistry@ccl.net Wed May 2 13:37:00 2007 From: "Per Jr. Greisen pgreisen,+,gmail.com" To: CCL Subject: CCL: Polyrate on model of enzyme Message-Id: <-34174-070502133012-12355-ZpeyRKOH5aCGNWmIKGZCDg:-:server.ccl.net> X-Original-From: "Per Jr. Greisen" Content-Type: multipart/alternative; boundary="----=_Part_8082_27458915.1178125259734" Date: Wed, 2 May 2007 19:00:59 +0200 MIME-Version: 1.0 Sent to CCL by: "Per Jr. Greisen" [pgreisen-,-gmail.com] ------=_Part_8082_27458915.1178125259734 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Content-Disposition: inline Hi all, I am trying to estimate the k_cat value and other attributes from a reaction. I have the geometry for the transition state and performed an IRC. I would like to use the program POLYRATE in order to estimate the TST/VTST. My problem is that from the examples in polyrate - you have to specify etc. the reactant 1/2, transition state, and product 1/2. Can I just specify my whole model as one reactant,TS, and product? Any help or advice appreciated. Thanks in advance Best regards, ------=_Part_8082_27458915.1178125259734 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Hi all,

I am trying to estimate the k_cat value and other attributes from a reaction. I have the geometry for the transition state and performed an IRC. I would like to use the program POLYRATE in order to estimate the TST/VTST. My problem is that from the examples in polyrate - you have to specify etc. the reactant 1/2, transition state, and product 1/2.

Can I just specify my whole model as one reactant,TS, and product?

Any help or advice appreciated. Thanks in advance

Best regards,

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