From owner-chemistry@ccl.net Sun Sep 20 03:12:00 2009
From: "x p xuan xpxuan##hotmail.com" <owner-chemistry|a|server.ccl.net>
To: CCL
Subject: CCL:G: Normal Coordinate Analysis
Message-Id: <-40286-090920030937-20197-P36v8uIzw+zOfOhsGsMwOw|a|server.ccl.net>
X-Original-From: "x p xuan" <xpxuan#,#hotmail.com>
Date: Sun, 20 Sep 2009 03:09:33 -0400


Sent to CCL by: "x p xuan" [xpxuan ~ hotmail.com]
Dear everyone,
I need a free software to perform Normal Coordinate Analysis for molecule from the force constants calculated by Gaussian03. If somebody can share their programson, I would appreciate it.


Many thanks!

Yours

Xpxuan



xpxuan%x%hotmail.com
department of chemistry
deans university


From owner-chemistry@ccl.net Sun Sep 20 22:16:01 2009
From: "Xiangyu Kong kongxiangyu08(!)gmail.com" <owner-chemistry{=}server.ccl.net>
To: CCL
Subject: CCL: How to calculate the SDF(spatial distribution function) in some system
Message-Id: <-40287-090920215817-3569-xOhILuT4mDVbU8zQKD0/gA{=}server.ccl.net>
X-Original-From: "Xiangyu  Kong" <kongxiangyu08|*|gmail.com>
Date: Sun, 20 Sep 2009 21:58:13 -0400


Sent to CCL by: "Xiangyu  Kong" [kongxiangyu08(~)gmail.com]
Dear all:

if anyone can give me some direction of how to calculate the SDF of a given files containing all the atoms' coordinates. 
for example, a molecular in a water box, I have all the atoms' coordinates,and I want to know the relation between someone atom in the molecular and the oxygen of every water molecular.

with many thanks in advances

yours sincerely,

Xiangyu