From info@microsimulations.com Sat Jan 10 00:14:10 1998 Received: from maple.nis.net for info@microsimulations.com by www.ccl.net (8.8.3/950822.1) id AAA09652; Sat, 10 Jan 1998 00:09:14 -0500 (EST) Received: from merlin.nis.net by maple.nis.net with smtp (Smail3.2.0.95 #47) id m0xqtGP-0010gSC; Sat, 10 Jan 1998 00:15:17 -0500 (EST) Received: from PACKARDBELL1 [207.99.101.95] by merlin.nis.net with smtp (Exim 1.62 #1) id 0xquCR-0007dY-00; Sat, 10 Jan 1998 01:15:15 -0500 Message-ID: <34B72BED.196F@microsimulations.com> Date: Sat, 10 Jan 1998 00:06:05 -0800 From: Willie Cui Reply-To: info@microsimulations.com Organization: microsimulations X-Mailer: Mozilla 3.0 (Win95; I; 16bit) MIME-Version: 1.0 To: zhang CC: chemistry@www.ccl.net Subject: Re: CCL:MOLECULAR MECH QUESTIONS References: Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Welcome to the field! MM3/MM4 program is not free, it cost about $700 for academic use You can get it from us or from QCPE. HyperChem is not free either. you can try their web site at http://www.hyper.com and they may have a free beta version. Amber is sold by Oxford Molecular Group. It cost about $1000 a few years ago. We have a product AccuModel which use the MM3 force field. It cost $399 for academic use. An 30 day evaluation copy can be downloaded from our web site at http://www.microsimulations.com. Good luck to your research! zhang wrote: > > Hi, Netters > > I am a newer in the field of force field calculation. Can you tell me > where to download program on force field, such as MM3/MM4 , HyperChem , > Amber et al program freely? Thank in advances. > > New Year is coming ! Greet all ! > > Sincerly yours > > zhangxd > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: zhangxd@xx1.icas.ac.cn > -- Original Sender From: Address: zhangxd@xx1.icas.ac.cn > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html -- Willie Cui voice: 201-512-0486 MicroSimulations fax: 201-512-0489 478 Green Mountain Road email: info@microsimulations.com Mahwah, NJ 07430 URL: http://www.microsimulations.com From XIENING@MEENA.CC.UREGINA.CA Sat Jan 10 03:14:05 1998 Received: from veena.cc.uregina.ca for XIENING@MEENA.CC.UREGINA.CA by www.ccl.net (8.8.3/950822.1) id CAA10268; Sat, 10 Jan 1998 02:40:05 -0500 (EST) Received: from meena.cc.uregina.ca by meena.cc.uregina.ca (PMDF V5.1-9 #27364) id <01IS709Z0M4KBETH7M@meena.cc.uregina.ca> for chemistry@www.ccl.net; Sat, 10 Jan 1998 01:39:59 CST Date: Sat, 10 Jan 1998 01:39:58 -0600 (CST) From: Ning Xie Subject: correction: HOMO/LUMO & entropy energy To: chemistry@www.ccl.net Reply-to: Ning Xie Message-id: MIME-version: 1.0 Content-type: TEXT/PLAIN; charset=US-ASCII Hi, there, thank you all for your attention, especially thank Alan and Karl for their replies. Maybe I did not make myself clear. I am studying the oxidation reaction of para-substituted phenyl methyl sulfides and the corresponding sulfoxides by permanganate-zinc chloride complex (MnO4- ZnCl2). I am using ab initio method (gaussian 94) to calculate the HOMO of surfur compounds and the LUMO energy of the oxidant. The energy gap between the LUMO of the oxidant and the HOMO of the reductant (sulfur compound) correlate well with the free energy of activation obtained experimentally, i.e. as the substituents change from methoxy to methyl, to hydrogen, to fluoro, to chloro, to nitro the HOMO gets lower and the energy gap gets larger and free energy of activation becomes higher. This obervation agrees with the Frontier Molecular Orbital Theory. However, somebody argues that the calculation does not take entropy effect into consideration so the energy gap should correlate well with the enthalpy of activation rather than with the free energy of activation. This is why I need to know if the calculated HOMO or LUMO energy has anything to do with entropy. All compounds are in ground states and LAN2DZ basis set is used for the oxidant complex and the 6-31G(d) is used for sulfur compounds. Any comment is greatly appreciated. Thank you for your help. ========================================================================= | NING XIE Tel: (306)585-5262 (O) | | Chemistry Department (306)585-2184 (H) | | University of Regina Fax: (306)585-4894 | | Regina, SK E-Mail: xiening@meena.cc.uregina.ca | | Canada S4S 0A2 | ========================================================================= From Mehmet.Kabak@science.ankara.edu.tr Sat Jan 10 06:14:06 1998 Received: from eros.science.ankara.edu.tr for Mehmet.Kabak@science.ankara.edu.tr by www.ccl.net (8.8.3/950822.1) id FAA10563; Sat, 10 Jan 1998 05:36:58 -0500 (EST) Received: from localhost (kabak@localhost) by eros.science.ankara.edu.tr (8.8.8/8.8.8) with SMTP id NAA10241; Sat, 10 Jan 1998 13:15:14 +0200 Date: Sat, 10 Jan 1998 13:15:14 +0200 (EET) From: "Res.Ass.Mehmet Kabak" To: Dmitriy Malakhov cc: chemistry@www.ccl.net Subject: Re: CCL:M:MOPACK calculation In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Malakhov, Here are samples of two input files for MOPAC (internal and cartesian coordinates). regards, mehmet kabak ------------------------------------------------------------------------------- AM1 GEO-OK sample 1 internal coordinates model-1 C .0000000 0 .000000 0 .000000 0 0 0 0 H 1.1165551 0 .000000 0 .000000 0 1 0 0 H 1.1165548 0 109.048275 0 .000000 0 1 2 0 H 1.1170533 0 109.023139 0 118.410816 0 1 2 3 C 1.4999763 0 110.751988 0 -121.148695 0 1 2 3 C 1.4491392 0 114.818696 0 177.457919 0 5 1 2 H 1.1004757 0 115.673689 1 -3.770610 0 6 5 1 -----------------^----------------^----------------^----------------------- | | |->0 constrains di-angle | |-> 1 shows optimise the bond angle -> 0 shows restrain bond length -------------------------------------------------------------- AM1 GEO-OK XYZ sample 2 cartesian coordinates model-1 C 0.00000 1 0.00000 1 0.00000 1 H 1.11656 1 0.00000 1 0.00000 1 H -0.36440 1 1.05542 1 0.00000 1 H -0.36410 1 -0.50246 1 -0.92886 1 C -0.53148 1 -0.72554 1 1.20044 1 C -1.97576 0 -0.72901 1 1.31896 0 ------------^----------^----------^----------------------- | | |->0 constrains z coord. | |-> 1 shows optimise y coord. -> 0 shows restrain x coord. > Dear Chemists! > I am newcomer in computation chemistry. > I wish to calculate the structure of molecule > in AM1 forcefield (simple geometry optimization) with > some constrains. As I know these constraints can > be done on internal coordinates by MOPACK program, > but I need to constrain some angles and distances which > are not internal coordinates. Is it possible to restrain not only > internal coordinates in MOPACK or I have to choose > internal coordinate properly? > Thank you for answer! > Best regards Phd. St. DmitryMalakhov > Moscow State University, > Moscow, Russia From S.M.Todd@chem.hull.ac.uk Sat Jan 10 08:14:07 1998 Received: from lehar.ucc.hull.ac.uk for S.M.Todd@chem.hull.ac.uk by www.ccl.net (8.8.3/950822.1) id IAA10798; Sat, 10 Jan 1998 08:12:55 -0500 (EST) Received: from humus1.ucc.hull.ac.uk by lehar.ucc.hull.ac.uk; Sat, 10 Jan 1998 13:12:54 +0000 Received: from humus1.ucc.hull.ac.uk [150.237.208.8] (cyrus) by humus1.ucc.hull.ac.uk with smtp (Exim 1.60 #1) id 0xr0ib-0000iy-00; Sat, 10 Jan 1998 13:12:53 +0000 Received: from chpsmt by humus1.ucc.hull.ac.uk with local (Exim 1.60 #1) id 0xr0iY-0000kx-00; Sat, 10 Jan 1998 13:12:50 +0000 Date: Sat, 10 Jan 1998 13:12:48 +0000 (GMT) From: Vagster X-Sender: chpsmt@humus2.ucc.hull.ac.uk Reply-To: S.M.Todd@chem.hull.ac.uk To: chemistry@www.ccl.net Subject: animation conversions Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi there... This is a little off the usual scope of theis list, but I was wondering if anyone knew of or have any programs that can convert from the autodesk flc/fli animation format to one which is compatible with Powerpoint (ie avi, cam etc). This program is needed urgently, and if anyone has one, please can they contact me as soon as possible. Any replies will be much appreciated. Steve Todd ".... for a country is considered the more civilized the more the wisdom and efficiency of it's laws hinder a weak man from becoming too weak or a powerful one becoming too powerful." If This Is a Man - Primo Levi mail to : S.M.Todd@chem.hull.ac.uk web-site: http://www.hull.ac.uk/php/chpsmt/