From owner-chemistry /at\ccl.net Mon Jan 10 09:59:01 2011 From: "Krishna Govender kk.govender:_:gmail.com" To: CCL Subject: CCL: MOPAC users Message-Id: <-43589-110110011407-10551-4zD1IvDnHVA7hXWtGT4Xhw : server.ccl.net> X-Original-From: Krishna Govender Content-Type: multipart/alternative; boundary=90e6ba5bbaf763cb00049977df42 Date: Mon, 10 Jan 2011 08:13:54 +0200 MIME-Version: 1.0 Sent to CCL by: Krishna Govender [kk.govender()gmail.com] --90e6ba5bbaf763cb00049977df42 Content-Type: text/plain; charset=ISO-8859-1 You can setup MOPAC input files with Avogadro. It is a free software package which you can obtain from: http://avogadro.openmolecules.net/wiki/Main_Page On Sun, Jan 9, 2011 at 10:37 PM, Olawale Lukman Olasunkanmi waleolasunkanmi ~ gmail.com wrote: > > Sent to CCL by: "Olawale Lukman Olasunkanmi" [waleolasunkanmi|,|gmail.com] > Dear all, > I appreciate your earlier contributions while I was getting started. > Please, how do I correct the following errors emanating from or stopping my > calculations: > 1. the gradient norm is too high for force field calculations > 2. the gradient norm is too high, results may be inaccurate > Can you suggest a molecular builder that I can readily download and use to > generate my input file? > Thank you in anticipation of your responses.> > > -- Regards K. K. Govender BSc (Hons)(Chemistry), MSc (Chemistry) University of Pretoria PhD Graduate Student Scientific Computing Research Unit University of Cape Town 082-930-4098 021-650-2530 Email: kk.govender-*-gmail.com krishna.govender-*-uct.ac.za --90e6ba5bbaf763cb00049977df42 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
You can setup MOPAC input files with Avogadro.
It is a free software package which you can obtain from: http://avogadro.openmolecul= es.net/wiki/Main_Page

On Sun, Jan 9, 2011 at 10:37 PM, Olawale Lukman = Olasunkanmi waleolasunkanmi ~ gmail.com <owner-chemis= try-*-ccl.net> wrote:

Sent to CCL by: "Olawal= e Lukman Olasunkanmi" [waleolasunkanmi|,|gmail.com]
Dear all,
I appreciate your earlier contributions while I was getting st= arted.
Please, how do I correct the following errors emanating from or s= topping my calculations:
1. the gradient norm is too high for force fiel= d calculations
2. the gradient norm is too high, results may be inaccurate
Can you sugg= est a molecular builder that I can readily download and use to generate my = input file?
Thank you in anticipation of your responses.



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--
Regards
K.= K. Govender
BSc (Hons)(Chemistry), MSc (Chemistry)
University of Pretoria
PhD Gra= duate Student
Scientific Computing Research Unit
University of Cape = Town
082-930-4098
021-650-2530
Email: kk.govender-*-gmail.com
krishna.govender-*-uct.ac.za
--90e6ba5bbaf763cb00049977df42--