From CAVALLO@CHEMNA.DICHI.UNINA.IT Tue May 14 03:52:53 1996 Received: from CHEMNA.DICHI.UNINA.IT for CAVALLO@CHEMNA.DICHI.UNINA.IT by www.ccl.net (8.7.1/950822.1) id DAA05800; Tue, 14 May 1996 03:03:48 -0400 (EDT) From: Received: from CHEMNA.DICHI.UNINA.IT by CHEMNA.DICHI.UNINA.IT (PMDF V5.0-6 #3559) id <01I4OV1P0F9S0007C3@CHEMNA.DICHI.UNINA.IT> for CHEMISTRY@www.ccl.net; Tue, 14 May 1996 09:03:31 +0100 (CET) Date: Tue, 14 May 1996 09:03:31 +0100 (CET) Subject: VdW & Electrostatic decoupling in AMBER To: CHEMISTRY@www.ccl.net Message-id: <01I4OV3UF1KE0007C3@CHEMNA.DICHI.UNINA.IT> MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Dear all, I would like your help in the following questions: How does exactly AMBER works for the decoupling gibbs free energy? The manual is not so clear... If one wants to decouple, should use the same starting configuration for the two separate runs? should one summ up in the end the two ending points of the two separate perturbations? how one does follow the thermodynamic cycle in this case? How much difference has been found from the run without decoupling? Do you have some paper to suggest me to compare ? finally... do you find usually big differences in the free energy values obtained with slow growth? thanx a lot -------------------------------------------------------------------------------- | Dr. Luigi Cavallo | | Department Of Chemistry Fax : ++39-81-5527771 | | University Of Naples Ph : ++39-81-5476535 | | Via Mezzocannone 4 Email : cavallo@chemna.dichi.unina.it | | I-80134 Naples, ITALY | -------------------------------------------------------------------------------- From tamasgunda@tigris.klte.hu Tue May 14 07:52:53 1996 Received: from tigris.klte.hu for tamasgunda@tigris.klte.hu by www.ccl.net (8.7.1/950822.1) id HAA07613; Tue, 14 May 1996 07:19:44 -0400 (EDT) Message-Id: <199605141119.HAA07613@www.ccl.net> Received: from anti02 (anti02.chem.klte.hu) by tigris.klte.hu (MX V4.1 VAX) with SMTP; Tue, 14 May 1996 13:17:58 EDT Sender: X-MX-Warning: Warning -- Invalid "From" header. From: "tamasgunda@tigris.klte.hu" To: CHEMISTRY@www.ccl.net Date: Mon, 13 May 1996 08:42:32 +1 Subject: Z-matrix generation Priority: normal X-mailer: Pegasus Mail/Windows (v1.22) > Hallo CCL readers, > Yong asked > "Drawing program to generate Z-matrix": > Does anybody know a drawing program we can use to generate the Z-matrix > for DOS or Windows? I know CAChe Editor is very good but it's for Mac. (CAChe > Editor combines with CAChe MOPAC can generate Z-matrix but Editor alone > can't). It's better to be a freeware or shareware. Thank you for any response. > A solution could be Mol2Mol 3.1 from Cherwell Sci. Publ., Oxford. It is a chemical file conversion utility, and not for drawing, but understands a lot of formats of other programs. If you have a 3D structure created by another modelling program, Mol2mol converts it to a Z-matrix interactively, i.e. you can create different Z-matrices with different formats and by using different algorithms from the same molecule. Tamas Gunda ************************************************************************ Tamas E. Gunda, Ph.D. phone: (+36-52) 316666 ext 2479 Research Group of Antibiotics fax : (+36-52) 310936 L. Kossuth University e-mail: tamasgunda@tigris.klte.hu POBox 36 H-4010 Debrecen Hungary ************************************************************************ From mhurley@shs3.chem.nd.edu Tue May 14 11:52:55 1996 Received: from shs3.chem.nd.edu for mhurley@shs3.chem.nd.edu by www.ccl.net (8.7.1/950822.1) id LAA11392; Tue, 14 May 1996 11:28:25 -0400 (EDT) Received: by shs3.chem.nd.edu (AIX 4.1/UCB 5.64/4.03) id AA15558; Tue, 14 May 1996 10:28:28 -0500 Date: Tue, 14 May 1996 10:28:28 -0500 From: mhurley@shs3.chem.nd.edu (Margaret Mary Hurley) Message-Id: <9605141528.AA15558@shs3.chem.nd.edu> To: CHEMISTRY@www.ccl.net Subject: roommate for ACTC Hi CCLers I'm posting this for a friend who is looking for a female non-smoking roommate for the ACTC in Park City in July. Any interested people can contact Karen Drukker at Karen.Drukker.1@nd.edu Maggie Hurley mhurley@shs3.chem.nd.edu University of Notre Dame From dimitris@3dp.com Tue May 14 12:06:14 1996 Received: from boris.3dp.com for dimitris@3dp.com by www.ccl.net (8.7.1/950822.1) id LAA11352; Tue, 14 May 1996 11:21:18 -0400 (EDT) Received: from europa.3dp.com by boris.3dp.com via SMTP (931110.SGI/930416.SGI) for chemistry@www.ccl.net id AA17892; Tue, 14 May 96 11:27:14 -0400 Received: by europa.3dp.com (940816.SGI.8.6.9) id LAA12044; Tue, 14 May 1996 11:25:41 -0400 From: "Dimitris Agrafiotis" Message-Id: <9605141125.ZM12042@europa.3dp.com> Date: Tue, 14 May 1996 11:25:41 -0400 X-Mailer: Z-Mail (3.2.2 10apr95 MediaMail) To: chemistry@www.ccl.net Subject: fingerprints Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear Netters, Is there any public domain package that computes molecular fingerprints (of the Daylight or Sybyl kind)? Thanks in advance, -- Dimitris K. Agrafiotis, PhD | e-mail: dimitris@3dp.com Principal Research Scientist | tel: (610) 458-6045 3-Dimensional Pharmaceuticals, Inc. | fax: (610) 458-8249 665 Stockton Drive, Suite 104 Exton, PA 19341 From amir@genie.terra.co.il Tue May 14 12:07:45 1996 Received: from genie.terra.co.il for amir@genie.terra.co.il by www.ccl.net (8.7.1/950822.1) id KAA10713; Tue, 14 May 1996 10:56:05 -0400 (EDT) Received: (from amir@localhost) by genie.terra.co.il (8.6.12/8.6.12) id OAA01326; Tue, 14 May 1996 14:54:00 GMT Date: Tue, 14 May 1996 17:53:59 +0300 (IDT) From: Amir Gil X-Sender: amir@genie.terra.co.il To: list CC Subject: MOPAC Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello! I have seen allot of communication about MOPAC softwre in the list. For my general knowledge, i wanted to know what it's good for and how popular is it? Appreciate your answers. Thanks Amir !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! Amir Gil ! ! Chemical and Application engineer ! ! Terra Computers ! ! Ashuah 6 st. ! ! Omer ! ! ISRAEL 84965 ! ! Tel. 07-467502 ! ! Fax. 07-467475 ! ! E-Mail amir@genie.terra.co.il ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! From waller@tyr.herl.epa.gov Tue May 14 14:52:56 1996 Received: from tyr.herl.epa.gov for waller@tyr.herl.epa.gov by www.ccl.net (8.7.1/950822.1) id OAA13949; Tue, 14 May 1996 14:44:10 -0400 (EDT) Received: from [134.67.74.48] by tyr.herl.epa.gov (940816.SGI.8.6.9/1.34) id LAA05661; Tue, 14 May 1996 11:35:39 -0700 X-Sender: waller@134.67.74.165 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Tue, 14 May 1996 14:35:53 -0500 To: chemistry@www.ccl.net From: waller@tyr.herl.epa.gov (Dr. Chris L. Waller) Subject: sybyl Does anyone know if the SYBYL listserver is still functional? %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Chris L. Waller, Ph.D. Modeling Team Leader / Research Chemist Pharmacokinetics Branch (MD-74) Experimental Toxicology Division National Health and Environmental Effects Research Laboratory U.S. Environmental Protection Agency Research Triangle Park, NC 27711 (919) 541-7976 (office) (919) 541-0704 (lab) (919) 541-5394 (fax) waller@tyr.herl.epa.gov %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% From orcaro@lux.levels.unisa.edu.au Tue May 14 23:52:59 1996 Received: from lux.levels.unisa.edu.au for orcaro@lux.levels.unisa.edu.au by www.ccl.net (8.7.1/950822.1) id XAA17183; Tue, 14 May 1996 23:06:00 -0400 (EDT) Received: by lux.levels.unisa.edu.au (5.x/SMI-SVR4) id AA15945; Wed, 15 May 1996 12:35:43 +0930 From: orcaro@lux.levels.unisa.edu.au (orcaro) Message-Id: <9605150305.AA15945@lux.levels.unisa.edu.au> Subject: Hyperchem/MNDO To: chemistry@www.ccl.net (Comp Chem List) Date: Wed, 15 May 1996 12:35:41 +0930 (GMT+0930) X-Mailer: ELM [version 2.4 PL25] Content-Type: text Hello all, I'm trying to do single point calculations on H2SO (Hopfinger & Pearlstein, J. Comp. Chem., v5, 486-499 (1984)) using the MNDO semi-empirical method on Hyperchem. However, I get an error message stating that the Slater exponent of the s orbital is less than or equal to zero and to check the parameter file mndo_1.abp. In the parameter file, the value 1.331967 (clearly not less or equal to zero :-) appears. Does anyone know what is going on? Thanks. * Anthony O'Dea * * orcaro@lux.levels.unisa.edu.au * * South Australian Surface Technology Centre * * Ian Wark Research Institute * * University of South Australia *