>From info@chemcomp.com Fri Mar 7 16:16 EST 1997 Received: from bobino.sefmedia.com for info@chemcomp.com by www.ccl.net (8.8.3/950822.1) id QAA27754; Fri, 7 Mar 1997 16:16:25 -0500 (EST) Received: from annex5-decarie-ppp-67.accent.net (annex5-decarie-ppp-67.accent.net [205.236.55.213]) by bobino.sefmedia.com (NTMail 3.02.10) with ESMTP id la001883 for ; Fri, 7 Mar 1997 16:15:49 -0500 Message-ID: <3320AFB3.194A@chemcomp.com> Date: Fri, 07 Mar 1997 16:15:47 -0800 From: General Information Organization: Chemical Computing Group Inc. X-Mailer: Mozilla 2.02E-KIT (Win95; U; 16bit) MIME-Version: 1.0 To: chemistry@www.ccl.net CC: hayden@chemcomp.com Subject: New Computational Chemistry Software X-URL: http://www.ccl.net/ccl/welcome.html#2 Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii Chemical Computing Group, Inc. has posted a text on the CCL Commercial Software List announcing the release of it's new Molecular Operating Environment (MOE). We encourage you to read about the latest advance in computational chemistry software by visiting: gopher://www.ccl.net/00/info/software-packages/MOE.note or by visiting our website: http://www.chemcomp.com Thank you, Bill Hayden Vice President CHEMICAL COMPUTING GROUP, INC. From ccl@www.ccl.net Sat Mar 8 10:28:22 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id KAA01223; Sat, 8 Mar 1997 10:06:27 -0500 (EST) Received: from hrz-fserv7.hrz.uni-kassel.de for gdanitz@hrz-serv1.hrz.uni-kassel.de by bedrock.ccl.net (8.8.3/950822.1) id KAA05851; Sat, 8 Mar 1997 10:06:26 -0500 (EST) Received: from hrz-serv1.hrz.uni-kassel.de (hrz-serv1.hrz.uni-kassel.de [141.51.192.30]) by hrz-fserv7.hrz.uni-kassel.de (8.8.5/8.8.5) with ESMTP id QAA34437 for ; Sat, 8 Mar 1997 16:06:20 +0100 Received: (from gdanitz@localhost) by hrz-serv1.hrz.uni-kassel.de (8.8.5/8.8.5) id PAA42569 for chemistry@ccl.net; Sat, 8 Mar 1997 15:44:03 +0100 From: Robert Gdanitz Message-Id: <199703081444.PAA42569@hrz-serv1.hrz.uni-kassel.de> Subject: Prog. to calc. rovibronic spectrum of diatomics To: chemistry@ccl.net (Computational Chemistry List) Date: Sat, 8 Mar 1997 15:44:02 +0100 (MEZ) X-Mailer: ELM [version 2.4 PL24 PGP3 *ALPHA*] MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit Dear Netters: Recently I posted an inquiry for a (free) program to calculate the ro-vibronic spectrum of a diatomic molecule given its potential energy surface. Such a program is available from Prof. Robert J. Le Roy (leroy@theochem.uwaterloo.ca) (thanx to John Shelley for this information). Prof. Le Roy wrote: My program LEVEL does most of what you want ... from given potential it can automatically calculate all vib-rot levels, as well as the rotational (Bv) and centrifugal distortion constants (Dv, Hv, Lv, etc.). However, it does not give you we, wexe, alpha_e , etc., but they are just power series coefficients from Taylor series expansions of the calculated vibrational energies, etc., and not truly independent physical quantities. I will send the program in a series of following messages, and will post you a copy of the manual. Regards, Robert -- +-----+ Robert J. Gdanitz email: gdanitz@hrz.uni-kassel.de | GhK | Gesamthochschule Kassel Tel.: +(49) 561-804-4120 | | Fachbereich 18 (Physik) Fax: +(49) 561-804-4006 +-----+ D-34109 Kassel, Germany From richard@tc.cornell.edu Mon Mar 10 09:28:23 1997 Received: from theory.tc.cornell.edu for richard@tc.cornell.edu by www.ccl.net (8.8.3/950822.1) id IAA14554; Mon, 10 Mar 1997 08:30:00 -0500 (EST) Received: from ren.tc.cornell.edu (REN.TC.CORNELL.EDU [128.84.244.22]) by theory.tc.cornell.edu (8.8.4/8.8.3/CTC-1.0) with SMTP id IAA37295; Mon, 10 Mar 1997 08:30:00 -0500 Sender: richard@TC.Cornell.EDU Message-ID: <33240CD9.52BF@tc.cornell.edu> Date: Mon, 10 Mar 1997 08:30:01 -0500 From: Richard Gillilan X-Mailer: Mozilla 3.0 (X11; I; IRIX 5.3 IP22) MIME-Version: 1.0 To: chemistry@www.ccl.net CC: richard@TC.Cornell.EDU Subject: CTC Docking Workshop Content-Type: multipart/mixed; boundary="------------623163DE6956" This is a multi-part message in MIME format. --------------623163DE6956 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit (submitted by richard@tc.cornell.edu) --------------623163DE6956 Content-Type: text/plain; charset=us-ascii; name="final_annouc" Content-Transfer-Encoding: 7bit Content-Disposition: inline; filename="final_annouc" ******************************************* CORNELL THEORY CENTER WORKSHOP Flexible Ligand Docking for Drug Design April 24 - 26, 1997 ******************************************* http://www.tc.cornell.edu/~richard The Cornell Theory Center (CTC) will hold a workshop on the use of Monte Carlo methods for predicting the conformations of small ligands bound to proteins. Class size will be limited to 12 to allow each participant to work on an SGI workstation. The workshop will be highly practical in nature, focusing on how to run the RESEARCH docking package, a Monte Carlo-based docking code created at the University of Alberta. The RESEARCH algorithm was highly successful at the recent CASP2 competition for structure prediction (http://PredictionCenter.llnl.gov/). The format will be short lectures delivered by the authors of RESEARCH interspersed with periods of laboratory time. Worked examples will be provided for those who do not wish to bring their own data. A huge variety of test ligands will be available via the NCI 3D structural database (http://epnws1.ncifcrf.gov:2345/dis3d/3Ddatabase/dis3d.html). An experimental virtual reality interface to RESEARCH will be available for use in CTC's Visual Insight Zone, a state-of-the-art immersive interactive graphics environment. Speakers: Trevor Hart and Steven Ness Department of Medical Microbiology and Immunology Univeristy of Alberta, Canada Richard Gillilan Cornell Theory Center Ithaca, NY The workshop will cover o Molecular force fields: a practical guide (including an intro to CTC's automatic assignment library for the recently published MMFF94 force field) o Introduction to molecular docking o Analysis of data and prediction o Docking with genetic algorithms o Database screening o Virtual reality (hands-on) Participants are encouraged to bring their own data sets. Consulting staff will be available to assist researchers in their projects. The licenses for home-institution or corporate use of the RESEARCH package may be purchased from the authors. Contact Trevor Hart (hart@ualberta.ca) for details. Accommodations Attendees are responsible for their own hotel reservations and meals. Paid parking is available on campus, but walking or use of the shuttle or bus service, where available, is strongly recommended. We have reserved a block of rooms at the Best Western. If you want one, tell them you are with the "Theory Center Docking Workshop." Please make your reservation before April 1, 1997 if possible. Sheraton Inn (>3mi) One Sheraton Drive, Ithaca 607/257-2000 FAX: 607/257-3998 Statler Hotel (1 block away) Cornell University Campus 607/257-2500 FAX: 607/257-6432 Collegetown Motor Lodge (10 minutes walking) 312 College Avenue, Ithaca 607/273-3542 800/745-3542 FAX: 607/272-3542 Best Western University Inn (about 1 mile) East Hill Plaza, Rt. 393 and Judd Falls Road, Ithaca 607/272-6100 FAX: 607/272-1518 To Apply Due to restricted space, registration for this workshop is limited. The completed application form, along with payment, must be received by Thursday March 27, 1997. Applications will be accepted after this date if openings still remain. Local researchers may charge the registration fee to the appropriate Cornell University account number. Applications that do not include payment cannot be accepted. Payment checks will be returned promptly to applicants not accepted due to overenrollment. Payment scale, payable to Cornell University: Academic participants: $70 Corporate Partnership Program members: $250 Other corporate participants: $350 Notification will made upon receipt of your application with payment. ------------------------------------------------------------------------- REGISTRATION FORM Flexible Ligand Docking Name __________________________________ Institution ______________________________ Address ________________________________ Phone _____________ Fax _________________ Preferred e-mail address ___________________ Do you have a current Theory Center account: __no __yes; my userid is:__ __ (e.g., RS/6000 Cluster, etc.) Do you have a pending allocation request: __no __yes Social Security Number: ___________________ (required to set up new supercomputer accounts) List special needs: ________________________ (e.g., mobility impaired) Account number to charge: _________________ (Cornell applicants only) Academic discipline _______________________ (e.g., mathematical sciences, geosciences, chemical engineering) Status (check all that apply): __ Academic __ Undergraduate Student __ Graduate Student __ Postdoctoral __ Faculty __ Smart Node Consultant __ Smart Node Advisor __ Other (explain): ________________________ __ Corporate/Commercial __ Research staff __ Other (explain): ________________________ __ Name of Firm: _________________________ Indicate which of the following best describes you (optional): __ African American __ Caucasian __ Asian American __ Hispanic American __ Native American or Alaskan Native __ Other (please specify) ____________________ This application form and payment must be received by March 27, 1997 Send to: Kathy Shippos Workshop Assistant Cornell Theory Center 424 Rhodes Hall Ithaca, NY 14853-3801 (607) 254-8640 kshippos@tc.cornell.edu All trade names referenced are trademarks or registered trademarks of their respective companies. --------------623163DE6956-- From huang@nissan.wavefun.com Mon Mar 10 14:39:23 1997 Received: from volvo.wavefun.com for huang@nissan.wavefun.com by www.ccl.net (8.8.3/950822.1) id OAA16611; Mon, 10 Mar 1997 14:07:08 -0500 (EST) Received: by volvo.wavefun.com (931110.SGI/930416.SGI) for CHEMISTRY@www.ccl.net id AA24329; Mon, 10 Mar 97 11:08:54 -0800 Received: from nissan.wavefun.com(198.147.95.2) by volvo.wavefun.com via smap (V1.3) id sma024325; Mon Mar 10 11:07:25 1997 Received: by nissan.wavefun.com (931110.SGI/940406.SGI.AUTO) for @volvo.wavefun.com:CHEMISTRY@www.ccl.net id AA12888; Mon, 10 Mar 97 11:03:51 -0800 From: "Wayne Huang" Message-Id: <9703101103.ZM12886@nissan.wavefun.com> Date: Mon, 10 Mar 1997 11:03:41 -0800 In-Reply-To: Suleyman Bahceci "CCL:Spartan's Minimizer failure" (Mar 8, 4:43pm) References: Reply-To: huang@wavefun.com X-Mailer: Z-Mail (3.2.2 10apr95 MediaMail) To: Suleyman Bahceci , CHEMISTRY@www.ccl.net Subject: Re: CCL:Spartan's Minimizer failure Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii On Mar 8, 4:43pm, Suleyman Bahceci wrote: > Subject: CCL:Spartan's Minimizer failure > > Hi, > > I have got some problem in Spartan Builder. If you push the Minimize > botton in the fragment panel, you get the message like "Minimizer failure: > Unable to create client semaphore". Can onyone help me to solve this > problem? > > Thanks very much > > Suleyman This problem is probably due to too many shared memory being used. With SGI machine, try "ipcs -m" to list and "ipcrm -m ID" to remove them. Try to remove all ID with non-root owner. The easier way is to reboot the machine. All shared memory should be cleared then. One other remote possibility is running out of RAM due to e.g. molecular size too big etc. In this case, it might not exit so gracefully. It might also be out of processors (check with the top command). Hope this helps! --Wayne -- +---------------------------------------------------------------+ | Wayne Huang, Ph.D. | 18401 Von Karman, Suite 370 | | Computational Chemist | Irvine, California 92612 | | Wavefunction, Inc. | 714-955-2120 <> 955-2118(fax)| | huang@wavefun.com | Web: http://www.wavefun.com | +---------------------------------------------------------------+ From lanig@organik.uni-erlangen.de Tue Mar 11 04:28:34 1997 Received: from faui45.informatik.uni-erlangen.de for lanig@organik.uni-erlangen.de by www.ccl.net (8.8.3/950822.1) id EAA22343; Tue, 11 Mar 1997 04:25:53 -0500 (EST) Received: from derioc1.organik.uni-erlangen.de (derioc1.organik.uni-erlangen.de [131.188.128.1]) by uni-erlangen.de with SMTP id KAA18017 (8.7.6/7.5c-FAU); for ; Tue, 11 Mar 1997 10:25:16 +0100 (MET) Received: (from lanig@localhost) by organik.uni-erlangen.de id KAA27048 (8.6.12/7.4f-FAU); for CHEMISTRY@www.ccl.net; Tue, 11 Mar 1997 10:25:41 +0100 From: Harald Lanig Message-Id: <199703110925.KAA27048@derioc1.organik.uni-erlangen.de> Subject: Neutralizing a protein To: CHEMISTRY@www.ccl.net (Comput Chem List) Date: Tue, 11 Mar 1997 10:25:40 +0100 (MET) X-Mailer: ELM [version 2.4 PL24] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 8bit Dear CCL users, working with proteins it is often desirable to neutralize a charged peptide chain. Is there an "easy" method or tool to add counterions to charged amino acids located at the protein surface? I hope this information is of interest also for other readers... Any information is welcome! Thanks in advance H Lanig --------------------------------------------------------------------------- Dr. Harald Lanig Computer Chemie Centrum der Dipl.-Chem. Universitaet Erlangen/Nuernberg Institut fuer Organische Chemie I phone: +49(0)9131-856581 Naegelsbachstr. 25 fax: +49(0)9131-856565 D-91052 Erlangen email: lanig@organik.uni-erlangen.de Germany --------------------------------------------------------------------------- From varnai@bellatrix.pcl.ox.ac.uk Tue Mar 11 05:28:34 1997 Received: from oxmail4.ox.ac.uk for varnai@bellatrix.pcl.ox.ac.uk by www.ccl.net (8.8.3/950822.1) id EAA22363; Tue, 11 Mar 1997 04:31:29 -0500 (EST) Received: from joule.pcl.ox.ac.uk by oxmail4 with SMTP (PP) with ESMTP; Tue, 11 Mar 1997 09:31:24 +0000 Received: from bellatrix (bellatrix.pcl.ox.ac.uk [163.1.21.231]) by joule.pcl.ox.ac.uk (8.8.5/8.6.5) with SMTP id JAA13632 for <@joule.pcl:CHEMISTRY@www.ccl.net>; Tue, 11 Mar 1997 09:31:21 GMT Received: by bellatrix (940816.SGI.8.6.9/940406.SGI.AUTO) for CHEMISTRY@www.ccl.net id JAA24015; Tue, 11 Mar 1997 09:30:49 GMT From: varnai@bellatrix.pcl.ox.ac.uk (Peter Varnai) Message-Id: <199703110930.JAA24015@bellatrix> Subject: CHARMM reaction coordinate To: CHEMISTRY@www.ccl.net Date: Tue, 11 Mar 1997 09:30:45 +0000 (GMT) X-Mailer: ELM [version 2.4 PL21] Content-Type: text Dear Charmm-Users, Could someone help me understand how to define the reaction coordinate for a qm/mm calculation. I would like to step over a few points on a reaction coordinate and minimize the energy. My first guess was to use the RESDistance command, but I don't really understand the RVAL definition from the example given in doc/cons.doc. Thank you very much for your time. Regards, Peter Varnai From chpajt@bath.ac.uk Tue Mar 11 08:28:36 1997 Received: from goggins.bath.ac.uk for chpajt@bath.ac.uk by www.ccl.net (8.8.3/950822.1) id HAA23137; Tue, 11 Mar 1997 07:38:16 -0500 (EST) Received: from bath.ac.uk (actually host midge.bath.ac.uk) by goggins.bath.ac.uk with SMTP (PP); Tue, 11 Mar 1997 12:37:31 +0000 Date: Tue, 11 Mar 1997 12:37:28 +0000 (GMT) From: A J Turner To: Peter Varnai cc: CHEMISTRY@www.ccl.net Subject: Re: CCL:CHARMM reaction coordinate In-Reply-To: <199703110930.JAA24015@bellatrix> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi! Several methods are availible to you. The most effective that I have come into contact with is to use high force internal coordinate constraints to hold a coordinate at a desired value. The snag with this is that it tends to cause convergence problems with the optimisers, thus if you are only working in one dimension, I would suggest trying cons-fix for the atoms on either end of a desired bond (if you are tracing a bond!). The IC edit command can then be included in a charmm loop to plot out the coordinate. Good luck Alex ------------------------------------------------------------------- |Alexander J Turner |A.J.Turner@bath.ac.uk | |Post Graduate |http://www.bath.ac.uk/~chpajt/home.html| |School of Chemistry |+144 1225 8262826 ext 5137 | |University of Bath | | |Bath, Avon, U.K. |Field: QM/MM modeling | ------------------------------------------------------------------- From SMILLER@RARUSRAEXS1.prius.jnj.com Tue Mar 11 10:28:37 1997 Received: from smtp-internet.jnj.com for SMILLER@RARUSRAEXS1.prius.jnj.com by www.ccl.net (8.8.3/950822.1) id KAA24386; Tue, 11 Mar 1997 10:08:33 -0500 (EST) Received: by smtp-internet.jnj.com id AA05603 (InterLock SMTP Gateway 3.0 for chemistry@www.ccl.net); Tue, 11 Mar 1997 10:07:44 -0500 Received: by smtp-internet.jnj.com (Internal Mail Agent-2); Tue, 11 Mar 1997 10:07:44 -0500 Received: by smtp-internet.jnj.com (Internal Mail Agent-1); Tue, 11 Mar 1997 10:07:44 -0500 Date: Tue, 11 Mar 1997 10:09:47 -0500 From: "Miller, Susan [PRI]" Subject: QSAR - Followup To: "'chemistry@www.ccl.net'" Message-Id: Mime-Version: 1.0 X-Mailer: Microsoft Exchange Server Internet Mail Connector Version 4.0.993.5 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCL'ers, You have all rightly pointed out that I did not provide sufficient background information for an answer to my question. I will provide it now (I hope): I am doing everything manually, from the overlays to the conformational searches. The compounds I am aligning fall into about half a dozen structural categories (by my reckoning), within which there is not great structural variation but among which there is little similarity. There are large flat fused ring structures and spiro compounds, single phenyl rings with long aliphatic chains on either side (in some cases branched, in others, not) and pairs and larger sets of phenyl and non-aromatic rings connected by aliphatic chains and other moieties. I hope this clarifies the earlier question somewhat. Thanks for your replies, both future and those already sent. Susan From gmercier@mail.med.upenn.edu Tue Mar 11 17:28:40 1997 Received: from mail.med.upenn.edu for gmercier@mail.med.upenn.edu by www.ccl.net (8.8.3/950822.1) id RAA27492; Tue, 11 Mar 1997 17:25:36 -0500 (EST) Received: (from gmercier@localhost) by mail.med.upenn.edu (8.8.5/8.8.5) id RAA14899 for CHEMISTRY@www.ccl.net; Tue, 11 Mar 1997 17:25:33 -0500 (EST) From: "Gustavo A. Mercier Jr" Message-Id: <199703112225.RAA14899@mail.med.upenn.edu> Subject: NonIRIx operating system on SGI box? To: CHEMISTRY@www.ccl.net Date: Tue, 11 Mar 1997 17:25:32 -0500 (EST) X-Mailer: ELM [version 2.4 PL23-upenn3.1] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Hi! CC are heavy users of SGI boxes. I recently saw WindowsNT for R4X00 MIPS chips and wondered if anybody knows of an SGI box running anyother OS system in addition to IRIX, particularly with CC applications in mind. Any comments? Thanks! -- ("`-/")_.-'"``-._ Gustavo A. Mercier,Jr.,MD,PhD (. . `) -._ )-;-,_() Division of Nuclear Medicine (v_,)' _ )`-.\ ``- Dept. of Radiology _;- _,-_/ / ((,' University of Pennsylvania ((,.-' ((,/ 3400 Spruce St. gmercier@mail.med.upenn.edu Philadelphia, PA 19104 215-662-3069/3091 fax: 215-349-5843 From ermondi@silver.ch.unito.it Tue Mar 11 18:28:45 1997 Received: from SILVER.CH.UNITO.IT for ermondi@silver.ch.unito.it by www.ccl.net (8.8.3/950822.1) id SAA27760; Tue, 11 Mar 1997 18:26:07 -0500 (EST) Date: Tue, 11 Mar 1997 18:26:07 -0500 (EST) Message-Id: <199703112326.SAA27760@www.ccl.net> Received: from ermondi.alpcom.it by SILVER.CH.UNITO.IT with SMTP; Wed, 12 Mar 1997 0:28:34 +0100 (WET) X-Sender: ermondi@silver.ch.unito.it X-Mailer: Windows Eudora Light Version 1.5.2 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@www.ccl.net From: Giuseppe Subject: G94 on Linux: running problem Dear CCLers, I am trying to use Gaussian 94 on a PC Pro 200 operating with Linux but it does not work. My system is a Pentium Pro 200 on a Venus Intel Motherboard, cache 256 KB, RAM 64 MB, 2 HDs EIDE. I use Linux 2.0.0, gcc 2.7.2 version, f2c 19950110 version. The program is compiled well, there are only a lot of Warning messages like these: Warning on line 26 of bdump.f: non-character datum nw initialized with character string Warning on line 49 of bufrwf.f: inconsistent calling sequences for fileio, Warning on line 9 of cblank.f: non-character datum iblank initialized with character string Warning on line 117 of chainx.f: inconsistent calling sequences for fileio, Warning on line 59 of cidngt.f: inconsistent calling sequences for fileio, Warning on line 80 of cindo.f: non-character datum methnm initialized with character string Warning on line 309 of dout2e.f: local variable tenm6 never used Warning on line 309 of dout2e.f: local variable zero never used Warning on line 60 of drum.f: inconsistent calling sequences for xread, Warning on line 152 of drum.f: inconsistent calling sequences for fileio, Warning on line 70 of dset2e.f: local variable maxnwb never used and so on. When I tried to run some tests, the program begun but after a short time the program stopped without messages of error, in the working directory there is a core file and in the log file there is the following message: Leave Link 101 at Tue Mar 11 15:42:21 1997, MaxMem= 4000000 cpu: 0.0 I tried to test the RAM memory with different tests, but apparently it works well. Has anyone any suggestions ? Furthermore, any Gaussian user with Linux operating system could tell me wich version of Linux, gcc and f2c does it work well ? If my problem was not of general interest please send me an E-Mail to ermondi@ch.unito.it. Thank you in advance Giuseppe From slawek@alchmist.scs.uiuc.edu Tue Mar 11 20:28:42 1997 Received: from labrador.scs.uiuc.edu for slawek@alchmist.scs.uiuc.edu by www.ccl.net (8.8.3/950822.1) id TAA28089; Tue, 11 Mar 1997 19:38:18 -0500 (EST) Received: from piglet.scs.uiuc.edu (piglet.scs.uiuc.edu [130.126.227.130]) by labrador.scs.uiuc.edu (AIX4.2/UCB 8.7/8.7) with SMTP id SAA15820 for ; Tue, 11 Mar 1997 18:40:35 -0600 (CST) Received: by piglet.scs.uiuc.edu with Microsoft Mail id <01BC2E4B.6A03CC70@piglet.scs.uiuc.edu>; Tue, 11 Mar 1997 18:38:29 -0600 Message-ID: <01BC2E4B.6A03CC70@piglet.scs.uiuc.edu> From: Slawomir Janicki To: "'CCL'" Subject: RE: NonIRIx operating system on SGI box? Date: Tue, 11 Mar 1997 18:38:27 -0600 Encoding: 45 TEXT Microsoft dropped NT for MIPS a while ago. NT for PowerPC is dead as well. Only the DEC Alpha version is in the development for non-Intel chips. Slawek Janicki slawek@alchmist.scs.uiuc.edu ---------- From: chemistry-request Sent: Tuesday, March 11, 1997 5:25 PM To: CHEMISTRY Subject: CCL:NonIRIx operating system on SGI box? Hi! CC are heavy users of SGI boxes. I recently saw WindowsNT for R4X00 MIPS chips and wondered if anybody knows of an SGI box running anyother OS system in addition to IRIX, particularly with CC applications in mind. Any comments? Thanks! -- ("`-/")_.-'"``-._ Gustavo A. Mercier,Jr.,MD,PhD (. . `) -._ )-;-,_() Division of Nuclear Medicine (v_,)' _ )`-.\ ``- Dept. of Radiology _;- _,-_/ / ((,' University of Pennsylvania ((,.-' ((,/ 3400 Spruce St. gmercier@mail.med.upenn.edu Philadelphia, PA 19104 215-662-3069/3091 fax: 215-349-5843 -------This is added Automatically by the Software-------- -- Original Sender Envelope Address: gmercier@mail.med.upenn.edu -- Original Sender From: Address: gmercier@mail.med.upenn.edu 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 From LONGO@NPD.UFPE.BR Tue Mar 11 21:28:43 1997 Received: from npd1.npd.ufpe.br for LONGO@NPD.UFPE.BR by www.ccl.net (8.8.3/950822.1) id UAA28345; Tue, 11 Mar 1997 20:52:41 -0500 (EST) From: Received: from NPD.UFPE.BR by NPD.UFPE.BR (PMDF V5.0-5 #15862) id <01IGE5TW8XCW8X1ISQ@NPD.UFPE.BR> for chemistry@www.ccl.net; Tue, 11 Mar 1997 22:57:14 -0300 Date: Tue, 11 Mar 1997 22:57:14 -0300 Subject: Solvent mutation To: chemistry@www.ccl.net Message-id: <01IGE5TWAJ828X1ISQ@NPD.UFPE.BR> X-VMS-To: IN%"chemistry@www.ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Hi there, Could anyone give me some pointers or references of MC or MD simulations involving **solvent** mutation? That is, the solute is kept the same during simulation, but the solvent is changed eg., water to methanol, so that you can get the free energy difference of going from one solvent to the other? Thanks a lot, Ricardo Longo longo@npd.ufpe.br DQF-UFPE - Brazil