From owner-chemistry@ccl.net Wed Aug  6 00:09:01 2008
From: "kamarul pet kamarul_pet]-[yahoo.com" <owner-chemistry###server.ccl.net>
To: CCL
Subject: CCL: methods
Message-Id: <-37494-080805235930-11397-8jz0uwivPcI6bYvMDI+YOw###server.ccl.net>
X-Original-From: "kamarul  pet" <kamarul_pet*yahoo.com>
Date: Tue, 5 Aug 2008 23:59:26 -0400


Sent to CCL by: "kamarul  pet" [kamarul_pet^_^yahoo.com]
Hi all,

I just want to check my structure is wright or wrong. I doing molecular dynamics using Hyperchem (Amber parameter) in vacuo experiments.

1. get structure from CCDDC

2. delete water and add double bond

3. add hydrogen

4. do optimization for the structure

5. insert charge using AM1single point.

Can someone confirm to me my methods is right or wrong?