From owner-chemistry@ccl.net Wed Aug 6 01:00:01 2008 From: "Kamal Pet kamarul_pet],[yahoo.com" To: CCL Subject: CCL: method Message-Id: <-37495-080806004633-31588-PD+CGK0Bwh32DBNRKreSAA**server.ccl.net> X-Original-From: Kamal Pet Content-Type: multipart/alternative; boundary="0-1590461180-1217994713=:14400" Date: Tue, 5 Aug 2008 20:51:53 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Kamal Pet [kamarul_pet]~[yahoo.com] --0-1590461180-1217994713=:14400 Content-Type: text/plain; charset=us-ascii Hi all, I just want to check my structure is wright or wrong. I doing molecular dynamics using Hyperchem (Amber parameter) in vacuo eksperiment. 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? --0-1590461180-1217994713=:14400 Content-Type: text/html; charset=us-ascii

Hi all,

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

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?

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