From owner-chemistry@ccl.net Sun Dec 4 09:39:01 2005 From: "Gilles Frapper gilles.frapper%x%univ-poitiers.fr" To: CCL Subject: CCL: opensource "chem3D" Message-Id: <-30174-051204072351-27556-ApsVT/Yx4yRHvzxDW26gpQ]^[server.ccl.net> X-Original-From: Gilles Frapper Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Sun, 04 Dec 2005 12:33:26 +0100 MIME-Version: 1.0 Sent to CCL by: Gilles Frapper [gilles.frapper+*+univ-poitiers.fr] Hello, Do you know a free (opensource ?) software like "Chem3D" ( "easy build" 3D molecules + semi-empirical methods - i.e. AM1/PM3/MNDO) ? I need it for teaching (in french ;-)) Best regards. Gilles -- Gilles Frapper, enseignant-chercheur. Groupe de chimie quantique appliquée LACCO UMR 6503 CNRS - Université de Poitiers Tel : 05 49 45 35 74 ; fax : mel : gilles.frapper!^!univ-poitiers.fr site : http://labo.univ-poitiers.fr/yargla From owner-chemistry@ccl.net Sun Dec 4 13:51:00 2005 From: "Peter Gannett pgannett..hsc.wvu.edu" To: CCL Subject: CCL: opensource "chem3D" Message-Id: <-30175-051204125810-10118-MQgnC8FCWPDyEi4SXEjAGQ%server.ccl.net> X-Original-From: "Peter Gannett" Content-Type: multipart/alternative; boundary="=__Part4B6996D7.0__=" Date: Sun, 04 Dec 2005 12:17:59 -0500 Mime-Version: 1.0 Sent to CCL by: "Peter Gannett" [pgannett]![hsc.wvu.edu] This is a MIME message. If you are reading this text, you may want to consider changing to a mail reader or gateway that understands how to properly handle MIME multipart messages. --=__Part4B6996D7.0__= Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Gilles: =20 Vega ZZ might be worth considering. Relatively simple molecules can be = built and it can do AM1, PM3, MINDO, MNDO. It is not in french. =20 Pete >>> owner-chemistry!A!ccl.net 12/4/2005 10:03:25 AM >>> Sent to CCL by: Gilles Frapper [gilles.frapper+*+univ-poitiers.fr] Hello, Do you know a free (opensource ?) software like "Chem3D" ( "easy build"=20 3D molecules + semi-empirical methods - i.e. AM1/PM3/MNDO) ? I need it for teaching (in french ;-)) Best regards. Gilles --=20 Gilles Frapper, enseignant-chercheur. Groupe de chimie quantique appliqu=E9e LACCO UMR 6503 CNRS - Universit=E9 de Poitiers Tel : 05 49 45 35 74 ; fax : mel : gilles.frapper_._univ-poitiers.fr site : http://labo.univ-poitiers.fr/yargla -=3D This is automatically added to each message by the mailing script = =3D-http://www.ccl.net/cgi-bin/ccl/send_ccl_messageSubscribe/Unsubscribe:=20Job advertisements: http://www.ccl.net/jobs=20http://www.ccl.net/spammers.txt--=__Part4B6996D7.0__= Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Description: HTML
Gilles:
 
Vega ZZ might be worth considering.  Relatively simple molecules = can be built and it can do AM1, PM3, MINDO, MNDO.  It is not in = french.
 
Pete

>>> owner-chemistry!A!ccl.net 12/4/2005 10:03:25 = AM >>>
Sent to CCL by: Gilles Frapper [gilles.frappe= r+*+univ-poitiers.fr]
Hello,

Do you know a free (opensource ?) = software like "Chem3D" ( "easy build"
3D molecules + semi-empirical = methods - i.e. AM1/PM3/MNDO) ?
I need it for teaching (in french = ;-))

Best regards.

Gilles

--
Gilles Frapper, = enseignant-chercheur.
Groupe de chimie quantique appliqu=E9e
LACCO = UMR 6503 CNRS - Universit=E9 de Poitiers
Tel : 05 49 45 35 74 ; fax = :
mel : gilles.frapper_._univ-poitiers.fr
site : http://labo.univ-poitiers.fr/yargla

=

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--=__Part4B6996D7.0__=-- From owner-chemistry@ccl.net Sun Dec 4 14:26:00 2005 From: "Qadir Timerghazin qadir.timerghazin===gmail.com" To: CCL Subject: CCL: opensource "chem3D" Message-Id: <-30176-051204140505-19622-dK6ZOgXrKFYtM/HQwwWu6Q++server.ccl.net> X-Original-From: Qadir Timerghazin Content-Disposition: inline Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=utf-8 Date: Sun, 4 Dec 2005 12:35:36 -0500 Mime-Version: 1.0 Sent to CCL by: Qadir Timerghazin [qadir.timerghazin*|*gmail.com] The closest analog would be Ghemical http://www.uku.fi/~thassine/ghemical/. I recommend using v1.91, which is still beta, but I am pretty happy about it... Qadir On Sun, Dec 04, 2005 at 09:42:31AM -0500, Gilles Frapper gilles.frapper%x%univ-poitiers.fr wrote: > Sent to CCL by: Gilles Frapper [gilles.frapper+*+univ-poitiers.fr] > Hello, > > Do you know a free (opensource ?) software like "Chem3D" ( "easy build" > 3D molecules + semi-empirical methods - i.e. AM1/PM3/MNDO) ? > I need it for teaching (in french ;-)) > > Best regards. > > Gilles > > -- > Gilles Frapper, enseignant-chercheur. > Groupe de chimie quantique appliquée > LACCO UMR 6503 CNRS - Université de Poitiers > Tel : 05 49 45 35 74 ; fax : > mel : gilles.frapper_._univ-poitiers.fr > site : http://labo.univ-poitiers.fr/yargla> > -- ****************************************************** Qadir K. Timerghazin Centre for Research in Molecular Modeling (CERMM) Concordia University Richard J. Renaud Science Complex 7141 Sherbrooke St.West Montréal, Québec, CANADA H4B 1R6 Phone: (514) 848 2424 x3336 ****************************************************** From owner-chemistry@ccl.net Sun Dec 4 15:01:01 2005 From: "Silviu Zilberman silviu^Princeton.EDU" To: CCL Subject: CCL: opensource "chem3D" Message-Id: <-30177-051204140525-19827-QhgOWzbkhsGzNuVJOPltqw:-:server.ccl.net> X-Original-From: Silviu Zilberman Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Sun, 04 Dec 2005 13:18:59 -0500 MIME-Version: 1.0 Sent to CCL by: Silviu Zilberman [silviu\a/Princeton.EDU] Try ghemical: http://www.uku.fi/~thassine/ghemical/ Good luck, Silviu. Gilles Frapper gilles.frapper%x%univ-poitiers.fr wrote: >Sent to CCL by: Gilles Frapper [gilles.frapper+*+univ-poitiers.fr] >Hello, > >Do you know a free (opensource ?) software like "Chem3D" ( "easy build" >3D molecules + semi-empirical methods - i.e. AM1/PM3/MNDO) ? >I need it for teaching (in french ;-)) > >Best regards. > >Gilles > > > From owner-chemistry@ccl.net Sun Dec 4 18:21:00 2005 From: "nadtanet nunthaboot nadtanet(a)atc.atccu.chula.ac.th" To: CCL Subject: CCL: Mn parameters in MOPAC Message-Id: <-30178-051204181959-18955-ntk3ZLaJCaLFDVX5zajMBA,+,server.ccl.net> X-Original-From: "nadtanet nunthaboot" Content-Type: text/plain; charset=iso-8859-1 Date: Mon, 5 Dec 2005 05:42:59 +0700 MIME-Version: 1.0 Sent to CCL by: "nadtanet nunthaboot" [nadtanet ~ atc.atccu.chula.ac.th] Dear All, How Can I use semiemperical method (am1, pm3, mndo-d and so on) for Mn in MOPAC? As far as I knowm there is no Mn parameters avaliable in MOPAC and If I would like to calculate Mn using semi- empirical method, how can I obtain such parameters (shown below) for Mn. Here is example of Mg parameter in MOIPAC. Magnesium parameters. C====================================================================== === C DATA REFPM3(12)/ ' Mg: (PM3): J. J. P. STEWART, J. COMP. CHEM. C 1(ACCEPTED) '/ DATA USSP ( 12)/ -14.6236880D0/ DATA UPPP ( 12)/ -14.1734600D0/ DATA BETASP ( 12)/ -2.0716910D0/ DATA BETAPP ( 12)/ -0.5695810D0/ DATA ZSP ( 12)/ 0.6985520D0/ DATA ZPP ( 12)/ 1.4834530D0/ DATA ALPP ( 12)/ 1.3291470D0/ Any suggestions are appreciated. Best Regards, N. N.