From tropsha@gibbs.oit.unc.edu Sun Jun 1 11:46:07 1997 Received: from gibbs.oit.unc.edu for tropsha@gibbs.oit.unc.edu by www.ccl.net (8.8.3/950822.1) id LAA16735; Sun, 1 Jun 1997 11:02:28 -0400 (EDT) Received: by gibbs.oit.unc.edu (8.7.5/10.1) id LAA18616; Sun, 1 Jun 1997 11:02:29 -0400 (GMT+4:00) Date: Sun, 1 Jun 1997 11:02:28 -0400 From: Alex Tropsha To: Zhengjian Hu , chemistry@www.ccl.net cc: Alex Tropsha Subject: CCL:PLS algorithm (fwd) Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Dec 20, 8:44pm, Zhengjian Hu wrote: > Dear CCL users, > > I have been trying to do some QSAR but I have no proper softwares. > I wonder if you could tell me how and where I can get the source code for > the following programs: > 1. Genetic algorithm > 2. Neural network > 3. Partial least squares > 4. Non-linear partial least squares > 5. Simulated annealing algorithm >-- End of excerpt from Zhengjian Hu Dear Zhengjian Hu: Please take a look at our QSAR server at: http://mmlin1.pha.unc.edu/~jin/QSAR/ You could run PLS and a few other algorithms directly via any Java enabled browser. Cheers, =Alex Tropsha= xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx x Alexander Tropsha, Ph.D. x x Assistant Professor, Director x x the Laboratory for Molecular Modeling x x CB # 7360, Beard Hall x x School of Pharmacy x x University of North Carolina x x Chapel Hill, NC 27599-7360 x x Tel. (919) 966-2955 x x Fax (919) 966-6919 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx From 94970459@tolka.dcu.ie Sun Jun 1 14:46:07 1997 Received: from tolka.dcu.ie for 94970459@tolka.dcu.ie by www.ccl.net (8.8.3/950822.1) id OAA17326; Sun, 1 Jun 1997 14:00:49 -0400 (EDT) Received: by tolka.dcu.ie; (5.65v3.2/1.1.8.2/14Feb96-0535PM) id AA10601; Sun, 1 Jun 1997 19:00:24 +0100 Date: Sun, 1 Jun 1997 19:00:24 +0100 (BST) From: patrick kane <94970459@tolka.dcu.ie> To: CCL Every Subject: Advice on New Hardware on Software Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi CCl'ers, Thank you for your recent advice on the hardware and software which we should buy for carrying out simulations of solvated calixarene:metal complexes to estimate delta G of complexation. I will summarise the replies shortly. There has been a suggestion within my department that instead of buying a workstation, we should buy several high end PC's and run UNIX on the PC's. I would be very interested to hear your comments on this view. Kind Regards, Paddy. ************************************************************************* * * * Paddy Kane email: 94970459@tolka.dcu.ie * * School of Chemical Sciences * * Dublin City University Tel: 00-353-1-7045641 * * Dublin 9 * * Ireland. Fax: 00-353-1-7045503 * * * ************************************************************************* From ep7@dent.okayama-u.ac.jp Sun Jun 1 21:46:14 1997 Received: from deews1.dent.okayama-u.ac.jp for ep7@dent.okayama-u.ac.jp by www.ccl.net (8.8.3/950822.1) id VAA19067; Sun, 1 Jun 1997 21:29:43 -0400 (EDT) From: Received: from [150.46.140.80] (yobou2.dent.okayama-u.ac.jp [150.46.140.80]) by deews1.dent.okayama-u.ac.jp (8.7.5+2.6Wbeta6/3.3W9) with SMTP id LAA16822 for ; Mon, 2 Jun 1997 11:31:58 +0900 (JST) Message-Id: <199706020231.LAA16822@deews1.dent.okayama-u.ac.jp> Date: Mon, 2 Jun 1997 10:35:40 +0900 To: CHEMISTRY@www.ccl.net Subject: Re: SCRF MIME-Version: 1.0 Content-Type: text/plain; charset=iso-2022-jp X-Mailer: Eudora-J(1.3.8.5-J13) Hello, I received a answer for the following questions: > I would like to ask everybody for the energy of SCRF calculation in > Gaussian 94. Energy in summary (final section) in Gaussian 94 is total > energy include solvent energy ? > > Thank you. Yes, the total energy given includes the solvent. For the HF Onsager models it is possible to analytically separate the contributions but for the PCM models it is not possible so only the total energy including solvent is reported. Douglas J. Fox Director of Technical Support help@gaussian.com Similar answer was obtained from Dr.Mori in Japanese. I thank you everybody for your replay. Masao Masamura Preventive Dentistry Okayama University Dental School Shikata-cho, 2-5-1 Okayama 700 Japan FAX: 81-86-225-3724 e-mail: ep7@dent.okayama-u.ac.jp