From owner-chemistry@ccl.net Tue Sep 18 15:58:00 2007 From: "John McKelvey jmmckel..gmail.com" To: CCL Subject: CCL: Hyperchem and Mopac2007 Message-Id: <-35197-070918132459-8530-+e1Q5mSn6t/oBLctG/BMpQ : server.ccl.net> X-Original-From: "John McKelvey" Content-Type: multipart/alternative; boundary="----=_Part_22343_20992245.1190129480664" Date: Tue, 18 Sep 2007 11:31:20 -0400 MIME-Version: 1.0 Sent to CCL by: "John McKelvey" [jmmckel-*-gmail.com] ------=_Part_22343_20992245.1190129480664 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline One has to be careful using mndo/d with main group elements. Where hypervalent elements are not involved it should probably give about the sam= e results as mndo. How does plain mndo work for you under these circumstances? I would put my bets on using MOPAC-2007; also try PM6 therein. My $0.02. john McKelvey On 9/18/07, Sina T=FCreli sinatureli+/-gmail.com wrote: > > Hmm for some reasons my questions did not appear... So I will post them > here > > When I do geometry optimization with mndo/d on a biomolecule after some > time some of the atoms bond to each other while doing the same optimizati= on > in spartan with am1 or pm3 does not yield such results. What may be the > cause of this, and how can I prevent that? > > And also when I try to run mopac from hyperchem, it opens the input file > but then it gives a "program teriminated with exit code 0" > error.. What may be the cause of this? > > Thanks.. > > > On 9/18/07, Sina T reli sinaturelia/gmail.com > wrote: > > > > > > Sent to CCL by: "Sina T reli" [sinatureli]![gmail.com] > > Hello, > > > > I have a few questions regarding hyperchem. > > > > > > > > > > E-mail to subscribers: CHEMISTRY+/-ccl.net or use:> > > > E-mail to administrators: CHEMISTRY-REQUEST+/-ccl.net or use> > > > > > Before posting, check wait time at: > > http://www.ccl.net> > > > Search Messages: http://www.ccl.net/htdig (login: ccl, Password: > > search)> > > > > > > > > > > ------=_Part_22343_20992245.1190129480664 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline One has to be careful using mndo/d with main group elements.  Where hy= pervalent elements are not involved it should probably give about the same = results as mndo.  How does plain mndo work for you under these circums= tances?  I would put my bets on using MOPAC-2007; also try PM6 therein= .

My $0.02.

john McKelvey

On 9/18/07, Sina T=FCreli sinatureli+/-gmail.com < owner-chemistry(a)ccl.net> wrote:
Hmm for some reasons my questions did not appea= r... So I will post them here

When I do geometry optimization with mndo/d on a biomolecule after = some time some of the atoms bond to each other while doing the same optimiz= ation in spartan with am1 or pm3 does not yield such results. What may be t= he cause of this, and how can I prevent that?

And also when I try to run mopac from hyperchem, it opens the input= file but then it gives a "program teriminated with exit code 0"<= br>error.. What may be the cause of this?

Thanks..


On 9/18/07, Sina = T reli sinaturelia/gmail.com < owner-chemistry+/-ccl.net> wrote:

Sent to CCL by: "Sina  T  reli" [sinature= li]![gmail.com]
Hello,

I have a = few questions regarding hyperchem.




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