From chemistry-request |-at-| ccl.net Tue Jan  6 03:20:10 2004
Received: from ozone.cs.vu.nl (ozone.cs.vu.nl [130.37.24.158])
	by server.ccl.net (8.12.8/8.12.8) with ESMTP id i068JcX9022639
	for <chemistry{at}ccl.net>; Tue, 6 Jan 2004 03:19:39 -0500
Received: from chem.vu.nl (far27.chem.vu.nl [130.37.148.106])
	by ozone.cs.vu.nl with esmtp
	(Smail #87) id m1AdmR8-000NGFC; Tue, 6 Jan 2004 09:19 +0100
Message-ID: <3FFA5CFB.4050703{at}chem.vu.nl>
Date: Tue, 06 Jan 2004 08:00:11 +0100
From: Anton Feenstra <feenstra{at}chem.vu.nl>
Organization: Vrije Universiteit Amsterdam - Pharmaceutical Chemistry
User-Agent: Mozilla/5.0 (Windows; U; Windows NT 5.0; en-US; rv:1.4.1) Gecko/20031008
X-Accept-Language: en-us, en
MIME-Version: 1.0
To: Sivanesan Dakshanamurthy <sd233{at}georgetown.edu>
CC: chemistry{at}ccl.net
Subject: Re: CCL:calculate chi angle, surface area
References: <187835185658.185658187835{at}imap.georgetown.edu>
In-Reply-To: <187835185658.185658187835{at}imap.georgetown.edu>
Content-Type: text/plain; charset=us-ascii; format=flowed
Content-Transfer-Encoding: 7bit
X-Spam-Status: No, hits=-2.1 required=7.0
	tests=EMAIL_ATTRIBUTION,IN_REP_TO,REFERENCES,REPLY_WITH_QUOTES,
	      USER_AGENT_MOZILLA_UA,X_ACCEPT_LANG
	version=2.55
X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp)

Sivanesan Dakshanamurthy wrote:

> Dear All:
> 
> I looking for a program to calculate the following:
> 
> surface area of a protein, 'chi' angle of a given sidechain, to generate 3D graph of a given data apart from excel.

There are such tools in the Gromacs MD package, which can be downloaded
for free at www.gromacs.org. Look for g_chi, g_sas, and g_sgangle.


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
|(   |   )| | | De Boelelaan 1083 - 1081 HV Amsterdam - Netherlands   |
| \_/ \_/ | | | Tel: +31 20 44 47608 - Fax: +31 20 44 47610           |
|             | Feenstra{at}chem.vu.nl - www.chem.vu.nl/~feenstra/       |
|             | "If You See Me Getting High, Knock Me Down"           |
|             | (Red Hot Chili Peppers)                               |
|_____________|_______________________________________________________|