From chem8@york.ac.uk Thu Mar 12 08:17:22 1998 Received: from pump2.york.ac.uk for chem8@york.ac.uk by www.ccl.net (8.8.3/950822.1) id HAA19102; Thu, 12 Mar 1998 07:44:55 -0500 (EST) Received: from ebor.york.ac.uk (chem8@ebor.york.ac.uk [144.32.129.242]) by pump2.york.ac.uk (8.8.7/8.8.7) with SMTP id MAA20204 for ; Thu, 12 Mar 1998 12:44:45 GMT Date: Thu, 12 Mar 1998 12:44:45 +0000 (GMT) From: John Waite To: chemistry@www.ccl.net Subject: MolWin - where? Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi Netters, Does anyone out there know from where I can get the molecule drawing package + details, called MolWin? I wish to install this on my DEC X-alpha, UNIX, workstation and addresses previously given in CCL no longer seem to exist. Hopefully, John Dr. John Waite, e-mail: chem8@york.ac.uk * or The National Hellenic Research Foundation,* john@john1.eie.gr Organic and Pharaceutical Chemistry Institute, phone: ++30-1-7229811-5 X 1-810 Vas. Konstantinou 48, phone: ++30-1-7247913(secrtry. Mary) Athens 116-35, fax: ++30-1-7247913 Greece From arthur@csb0.IPC.PKU.EDU.CN Thu Mar 12 09:17:22 1998 Received: from csb0.IPC.PKU.EDU.CN for arthur@csb0.IPC.PKU.EDU.CN by www.ccl.net (8.8.3/950822.1) id IAA19334; Thu, 12 Mar 1998 08:31:45 -0500 (EST) Received: by csb0.IPC.PKU.EDU.CN (920330.SGI/940406.SGI.AUTO) for chemistry@www.ccl.net id AA22185; Thu, 12 Mar 98 21:31:09 -0800 Date: Thu, 12 Mar 1998 21:31:08 -0800 (PST) From: Arthur Wang To: CCL mailing list Subject: Where to get GRID? Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear netters, GIRD is such a program which, initially developed by Goodford et al., can give 'hot spots' inside the binding pocket of the receptor by analyzing the energy contours. It has been widely used in many drug design approaches. My question is: where to get the latest version of GRID? Any hints will be highly appreciated. Best wishes, Arthur _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ _/ Arthur Wang Doctoral Candidate _/ _/ Molecular Design Lab _/ _/ Institute of Physical Chemistry, Peking University _/ _/ Beijing 100871, P.R.China _/ _/ _/ _/ E-mail: arthur@ipc.pku.edu.cn _/ _/ Tel: 86-10-62751490 Fax: 86-10-62751725 _/ _/ WWW: http://www.ipc.pku.edu.cn/moldes/arthur/home.html _/ _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ From maricel@stark.udg.es Mon Mar 9 16:16:49 1998 Received: from stark.udg.es for maricel@stark.udg.es by www.ccl.net (8.8.3/950822.1) id QAA15716; Mon, 9 Mar 1998 16:05:36 -0500 (EST) Received: by stark.udg.es (931110.SGI/930416.SGI.AUTO) for chemistry@www.ccl.net id AA10053; Mon, 9 Mar 98 22:04:07 -0800 Date: Mon, 9 Mar 98 22:04:07 -0800 From: maricel@stark.udg.es (Maricel Torrent) Message-Id: <9803100604.AA10053@stark.udg.es> To: chemistry@www.ccl.net Subject: Summary: Answers to G94 dimens. error Dear CCLers, Thank you for answering the question I made a couple of days ago. Hope the summary of answers helps others as well! Maricel %%%%%%%%%%%%%%%%%%%%%% My original question %%%%%%%%%%%%%%%%%%%%%%%%%%% Dear CCLers, I am running a G94 calculation on a SG Origin-2000 for a system having 287 basis functions. The job aborts in the link l301 with the following message: //////////////////////////////////////////////////////////////////////// There are 287 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 287 basis functions 541 primitive gaussians 64 alpha electrons 64 beta electrons nuclear repulsion energy 1257.0632962667 Hartrees. NBasis is 287 maximum for raffinetti integral format is 255. Dimensioning error detected by BadBas. //////////////////////////////////////////////////////////////////////// In order to avoid this error I have tried using the regular integral format for the two-electron integrals (NoRaff) instead of the default (the Raffenetti format). However, the maximum keeps being 255. Also, I have tried increasing the size of the integral buffer to 300000 words, but it does not make any change either. Do you know how to deal with this situation? Thanks in advance for your comments. Maricel %%%%%%%%%%%%%%%%%%%%% The replies %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% From danne@rscqc2.anu.edu.au Sat Mar 7 14:40:17 1998 From: Danne R Rasmussen Subject: Re: CCL:G:G94 dimens. error detected by BadBas To: chemistry@www.ccl.net Marciel, Raffenetti are only used if you do your SCF conventionally. Most machines are set by default to do direct SCF. But if this is not set you need to use SCF=direct. Danne ---------------------------------------------------------------------- Danne R Rasmussen Ph: +61-2-62495280 Research School of Chemistry Australian National University Canberra, ACT, 0200 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% From brenec@rpi.edu Sat Mar 7 14:51:20 1998 From: "Curt M. Breneman" Subject: Re: CCL:G:G94 dimens. error detected by BadBas To: chemistry@www.ccl.net Dr. Torrent, Have you tried increasing the memory available to Gaussian by placing a "%mem=N" command in the header of your .COM file? Since I am not familiar with the amount of RAM in your particular configuration, I must make some assumptions -- Try this line at the beginning of your .COM file: %mem=10000000 This should increase the memory allocation for Gaussian to 10 million words of RAM. This has often cured the general type of error that you are getting. Curt Breneman Associate Professor of Chemistry RPI %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% From giovanni@sg2.csrsrc.mi.cnr.it Sat Mar 7 14:53:01 1998 From: Giovanni Scalmani Subject: Re: CCL:G:G94 dimens. error detected by BadBas To: chemistry@www.ccl.net Dear Maricel, BadBas is at line 3111 of l301.F and is called only by GInput which is the driver routine of l301.exe (line 1 of l301.F). According to the source code, the message you get can only be issued in you are using conventional (i.e. non-direct) SCF. Do you really need two- electron integrals to be written out on disk ? Note that the limit of 255 is something related to storing integer labels of integrals into working precision words (see BadBas), i.e. it doesn't look like a matter of changing a Parameter statement and recompile. Hope this helps, Giovanni ---------------------------------------------------------------------- Scalmani Giovanni, PhD student giovanni@sg2.csrsrc.mi.cnr.it Dipartimento di Chimica Fisica ed Elettrochimica Universita' degli Studi di Milano via C.Golgi, 19 Phone: ++39-2-26603254 20133 Milano (Italy) Fax: ++39-2-70638129 ---------------------------------------------------------------------- %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% From gertvh@sci.kun.nl Sat Mar 7 16:41:40 1998 From: "Gert von Helden" Subject: Re: CCL:G:G94 dimens. error detected by BadBas To: chemistry@www.ccl.net Did you try scf=direct ? If my memory serves me right, there is a hard limit of 255 basis functions for the storage of the inegrals to disk . This has to do with the labeling of the integrals. This limit is much higher for a direct scf calc. Hope that helps, Gert -- Gert von Helden Dept. of molecular and Laser Physics, University of Nijmegen, Netherlands e-mail: gertvh@sci.kun.nl, phone: (+31) 24 3652179, fax: (+31) 24 3653311 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% From guo@indigo.ucdavis.edu Sat Mar 7 19:58:08 1998 From: Jianxin Guo Subject: Re: CCL:G:G94 dimens. error detected by BadBas To: chemistry@www.ccl.net Hi, Maricel: there are several methods to do. 1) try to use command %mem 2) try using conventional SCF instead of direct SCF. Hope this will helps Jianxin Guo %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% From lorentzian.com!gaussian.com!fox Mon Mar 9 05:17:51 1998 From: lorentzian.com!gaussian.com!fox (Doug Fox) Subject: Re: CCL:G:G94 dimens. error detected by BadBas To: chemistry@www.ccl.net Dr. Torrent, This limit only applies to conventional SCF. For a problem of this size direct SCF will hand such a problem and will be faster. Also direct SCF can run in parallel for this problem, conventional SCF cannot. Direct SCF is the default so you simply need to remove SCF=NoDirect or the similar option. Douglas J. Fox Director of Technical Support help@gaussian.com %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% From h.rzepa@ic.ac.uk Tue Mar 10 06:16:55 1998 Received: from romeo.ic.ac.uk for h.rzepa@ic.ac.uk by www.ccl.net (8.8.3/950822.1) id FAA28914; Tue, 10 Mar 1998 05:58:53 -0500 (EST) Received: from judy.ic.ac.uk [155.198.5.5] by romeo.ic.ac.uk with esmtp (Exim 1.62 #1) id 0yCMjt-0006P2-00; Tue, 10 Mar 1998 10:58:29 +0000 Received: from cscmgb.cc.ic.ac.uk (sg1.cc.ic.ac.uk [155.198.63.8]) by judy.ic.ac.uk (8.7.5/8.7.5) with SMTP id KAA00212 for ; Tue, 10 Mar 1998 10:58:16 GMT Received: from [155.198.224.86] by cscmgb.cc.ic.ac.uk (940816.SGI.8.6.9/4.0) id KAA29330; Tue, 10 Mar 1998 10:58:13 GMT X-Sender: rzepa@155.198.63.8 Message-Id: Mime-Version: 1.0 Content-Type: text/enriched; charset="us-ascii" Date: Tue, 10 Mar 1998 11:01:59 +0000 To: CHEMISTRY@www.ccl.net From: "Rzepa, Henry" Subject: ECHET98: E-Conference on Heterocyclic Chemistry: FFFF,0000,0000ECHET98: Electronic Conference on Heterocyclic Chemistry. An Electronic conference for discussing Heterocyclic Chemistry will be held from 29 June - 24 July 1998, Both the World-Wide Web and electronic mail will serve as delivery mechanisms. The meeting is organized by the International Society for Heterocyclic Chemistry and supported by the Royal Society of Chemistry Perkin Division Heterocyclic Group. The latter two groups normally organize an international conference every two years. In 1996, it was decided to sponsor an electronic conference in the alternate year between face-to-face meetings, following the success of the ECTOC (Electronic Trends in Organic Chemistry) conferences in previous years. We suspect you will find this format both chemically compelling and surprisingly easy to use. Perhaps, collaborations that result from participating in ECHET98 can be followed up at the face-to-face 1999 meeting! With the exception that reported work is expected to have some relationship to heterocyclic chemistry, no limitations are placed on the scientific content of accepted papers. Special emphasis will be given to the following areas: (i) new synthetic methodology; ii) target-oriented synthesis; (iii) biologically active heterocycles; and (iv) computational heterocyclic chemistry. In a continuation of the ECTOC spirit, a "best-poster" prize will be awarded. Please encourage graduate students and all co-workers to contribute to this conference in order to make it a success we can build on. Keynote Plenary Contributions will include work from the following Research Groups: Hannes Froehlich (Vienna) Shuji Kanemasa (Kasuga) Alan Katritzky (Gainesville) Yasuyuki Kita (Osaka) Peter Kuendig (Geneva) Al Padwa (Atlanta) Will Pearson (Ann Arbor) Ron Warrener (Rockhampton) ECHET98 will continue the innovative style introduced with ECHET96 in offering a low cost and near-instant mechanism for discussing chemistry, with features such as full color structure diagrams, "clickable" or editable reaction schemes, rotatable 3D molecular images, index searches of conference proceedings, contributed discussions by participants, a conference "molecular hyperglossary", up to date access statistics for articles, and a prize for the "best poster". We are inviting you to consider contributing an article or poster to this event. The deadline for submitting an abstract is May 15th 1998. Further details can be obtained using any of the following procedures; 1. Connecting to the following World-Wide Web location; http://www.ch.ic.ac.uk/ectoc/echet98/ 2. Subscribing to the electronic mail list by mailto:majordomo@ic.ac.uk (ie sending a mail to majordomo@ic.ac.uk) the single line message (no signatures please); subscribe echet98 During the conference period of 29 June to 24 July 1998, postings to this forum will primarily involve dialog around the papers (Q's, A's, comments). Outside the conference period, we expect postings to be restricted to information about the event only. Discussion will be by e-mail (we find this works best across a range of time zones) by posting messages to echet98@ic.ac.uk At the end of the conference, we anticipate a CD-ROM will be produced that incorporates articles and posters, electronic discussions around them and other useful materials. We invite you to take part either as a presenter or a socractic participant in this new and evolving format. In either case, we look forward to having you join us on this "off-year" Heterocyclic Conference. Henry Rzepa; C. Oliver Kappe; Chris Moody Executive Committee of ECHET98 From Gabriel.Balint-Kurti@bristol.ac.uk Tue Mar 10 12:16:59 1998 Received: from dirc.bris.ac.uk for Gabriel.Balint-Kurti@bristol.ac.uk by www.ccl.net (8.8.3/950822.1) id MAA05617; Tue, 10 Mar 1998 12:15:39 -0500 (EST) Received: from snow-white (actually host snow-white.chm.bris.ac.uk) by dirc.bris.ac.uk with SMTP-PRIV (PP) with ESMTP; Tue, 10 Mar 1998 17:13:01 +0000 Received: from pc47.chm.bris.ac.uk (pc47.chm.bris.ac.uk [137.222.40.47]) by snow-white.chm.bris.ac.uk (8.8.7/8.8.6) with SMTP id RAA19041 for ; Tue, 10 Mar 1998 17:09:23 GMT From: Gabriel Balint-Kurti Sender: Gabriel.Balint-Kurti@bristol.ac.uk Reply-To: Gabriel.Balint-Kurti@bristol.ac.uk To: Computational Chemistry List Subject: MOLEC Conference Bristol 6-11 Sept Message-ID: Date: Tue, 10 Mar 1998 17:14:33 +0000 (GMT Standard Time) Priority: NORMAL X-Mailer: Simeon for Win32 Version 4.1.2 Build (32) X-Authentication: none MIME-Version: 1.0 Content-Type: TEXT/PLAIN; CHARSET=US-ASCII Content-Transfer-Encoding: QUOTED-PRINTABLE MOLEC XII European Conference on Dynamics of Molecular Collisions University of Bristol 6-11 September 1998 Bristol, UK=20 The registration form and programme for the conference are=20 appended below. =20 There is a discount for early registration and payment=20 before 1 April. The form and programme are also available from the conference=20 Web site: =09http://www.tlchm.bris.ac.uk/molec/molec.htm _________________________________________________________________ MOLEC XII European Conference on Dynamics of Molecular Collisions University of Bristol 6-11 September 1998 Bristol, UK=20 REGISTRATION FORM This form and further information is available from the conference Web site= : =09http://www.tlchm.bris.ac.uk/molec/molec.htm Dates: Registration Forms should be returned with payment by 1st June 1998. An early payment discount of =A350 is available for forms returned bef= ore=20 1st April 1998. Abstracts (1 page of size A4) should be sent in before 15 July 1998. Personal details: Title: __Prof. __Dr. __Mr.__Mrs.__Ms.__Miss (tick preferred salutation) Family/Last Name ____________________________________________________ First Name___________________________________________________________ Institution____________________________________________________________ Address______________________________________________________________ _____________________________________________________________________ _____________________________________________________________________ City__________________________________________________________________ State/Province__________________________________________________________ Country_______________________________________________________________ Mail Code__________________________________ Phone_____________________________________ Fax_______________________________________ Email___________________________________________________ Accompanying Persons (These are people not participating in the conference= =20 but who will accompany the participant): I will be accompanied by the following people: Accommodation for participants with accompanying persons (for participants= =20 without accompanying persons single bedroom accommodation in University=20 residences will be arranged): Please book a total of ______ Single Rooms ______ Double Rooms Special Requirements: Please state any dietary or other special requirements you may have.=20 Posters/Abstracts: A book of abstracts will be published. All participants are encouraged to= =20 submit a 1 page (size A4) abstract. Deadline for submission of the=20 abstract is 15 July. A number of abstracts will be selected for 20=20 minute oral presentations. All participants are encouraged to give poster= =20 presentations of their work. Do you wish your abstract to be considered for an oral presentation?...Yes/= No Do you wish to present a poster?.......................................Yes/= No Payment: The Conference package covers food and accommodation from Sunday evening=20 (6 September) to Friday midday (11 September). Early Payment Discount:=09For registration and payment received before 1st= =20 April 1998 the cost of the conference package will be =A3375.=20 =09=09=09 Registration and Payment Deadline is 1st June 1998. The cost of the=20 conference package if paid before 1st June 1998 is =A3425. Cheques should be made payable to "University of Bristol". Payment is to be made in pound sterling using a cheque or money order drawn= =20 on a U.K. Bank. Payment should not be sent in other currencies or in such= =20 a form as will result in extra bank charges to the conference. The charge for each accompanying person will be =A3275. This will cover food and accommodation and will include the excursion to=20 Bath and the conference banquet. Late Registration: The deadline for registration is 1st June 1998. Registration after=20 this date will be accepted only if space is available. The cost of the conference package after 1st June 1998 will be =A3475. =20 No exceptions will be made to these charges. Car Parking: The Conference venue is in the middle of Bristol. =20 Car parking space is very limited. ___________________________________________________________________________ Please return the completed registration form, together with payment=20 in pound Sterling, to: Dr. G.G. Balint-Kurti/ MOLEC Conference School of Chemistry University of Bristol Bristol BS8 1TS U.K. Further Information: Further information may be obtained from the conference Web site:=20 (http://www.tlchm.bris.ac.uk/molec/molec.htm) or by writing to Dr. G.G. Balint-Kurti at the above address. Other contact points are: Tel: +44 117 9288313 or +44 117 9287662 Fax: +44 117 9250612 email: MOLEC-98@Bristol.ac.uk =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D MOLEC XII =20 European Conference on Dynamics of Molecular Collisions =20 University of Bristol 6-11 September 1998 Bristol, UK=20 Programme =20 Keynote Speakers: Y.T. Lee; Taipei, Taiwan "Reaction and Dissociation Dynamics using Molecular Beams and 157nm Photons" J.C. Polanyi; Toronto, Canada "Photoinduced charge transfer in complexes and at surfaces"=20 Invited Speakers: A. Aguilar ; Barcelona, Spain =09"Accurate quantum studies of triatomic reactions exhibiting=20 =09relevant quantum effects"=20 J.A. Beswick ; Toulouse, France =09"Photodissociation and caging of molecules embedded in rare=20 =09gas clusters and cryogenic matrices." G.D. Billing ; Copenhagen, Denmark =09"Application of the classical path theory in inelastic and=20 =09reactive scattering." M. Brouard ; Oxford, U.K. =09"Stereodynamical studies of hot atom reactions" R.J. Buenker; Wuppertal, Germany =09"Ab initio potential energy surfaces for chemical reactions" P. Casavecchia ; Perugia, Italy =09"Molecular Beam Studies of Elementary Chemical Reactions"=20 D. Dowek ; Orsay, France =09"Dissociative Charge Transfer and dissociative photoionization=20 =09processes induced in ion/photon-molecule interactions" J.H.D. Eland ; Oxford, U.K. =09"Ionisation to inner valence states of small molecules, and=20 =09its consequences" K.H. Gericke ; Braunschweig, Germany =09"Three Body Processes" D. Gerlich; Chemnitz, Germany =09"Molecular collisions in an ion trap"=20 F.A. Gianturco ; Rome, Italy =09"Ion-molecule scattering" S.K. Gray ; Argonne, U.S.A. =09"Reactive quantum scattering with real wave packets ---=20 =09application to O(1D) + H2 --> OH + H in three dimensions" Z. Herman ; Prague, Czech Republic =09"Dynamics of reactions of doubly-charged ions" C. Jouvet ; Orsay, France =09"Solvation dynamic in small molecular clusters" A. Kowalski; Gdansk, Poland =09"Molecular beam studies of chemiluminescence at thermal=20 =09and hyperthermal energies" G.J. Kroes ; Leiden, The Netherlands =09"Six-Dimensional quantum Dynamics of Dissociative Chemisorption=20 =09of H2 on Cu(100)"=20 H.J. Loesch ; Bielefeld, Germany =09"Steric effects and vector correlations in reactive scattering=20 =09with brute force oriented molecules." R. Naaman ; Weizmann Institute, Israel =09"Relation between structure and reactivity of van der Waals=20 =09complexes"=20 A.J. Orr-Ewing ; Bristol, U.K. =09"State selected chemical reactions"=20 D.H. Parker ; Nijmegen, The Netherlands =09"Velocity Map Imaging" L. Yu. Rusin; Russian Academy of Sciences, Moscow, Russia =09"Dynamics of Collision-Induced Dissociation in four-atomic=20 =09systems" G.C. Schatz ; North Western University, U.S.A. =09"Nonadiabatic Reaction Dynamics"=20 M. Shapiro ; Weizmann Institute, Israel =09"Radiative Recombination and Catalysis Induced by a Sequence=20 =09of Laser Pulses" J.P. Toennies ; Max-Planck-Institut f=FCr Str=F6mungsforschung, G=F6ttingen= , Germany =09"Diffraction and filtering of clusters" W.J. van der Zande ; FOM Institute, The Netherlands =09"New Laboratory Diagnostic Tools for Dissociative Recombination and=20 =09Photodissociation Processes"=20 A number of additional speakers will be selected to present=20 shorter presentations on the basis of submitted abstracts. From FRANCOIS.HUTSCHKA@total.com Tue Mar 10 14:16:59 1998 Received: from total.com for FRANCOIS.HUTSCHKA@total.com by www.ccl.net (8.8.3/950822.1) id NAA06870; Tue, 10 Mar 1998 13:36:18 -0500 (EST) From: Received: (from root@localhost) by total.com (8.6.8/8.6.6) id TAA27672; Tue, 10 Mar 1998 19:35:34 +0100 X400-Received: by mta FEDERATEUR in /PRMD=TOTAL/ADMD=ATLAS/C=FR; Relayed; 10 Mar 1998 19:35:20 +0100 X400-Received: by mta RAF NORMANDIE in /PRMD=TOTAL/ADMD=ATLAS/C=FR; Relayed; 10 Mar 1998 19:35:39 +0100 Date: 10 Mar 1998 19:31:47 +0200 Delivery-Date: 10 Mar 1998 19:35:34 +0100 Message-Type: Multiple Part X400-Originator: FRANCOIS.HUTSCHKA@total.com X400-MTS-Identifier: [/PRMD=TOTAL/ADMD=ATLAS/C=FR;PC-980310173147-1C2A] X400-Recipients: non-disclosure Original-Encoded-Information-Types: Teletex X400-Content-Type: P2-1988 Message-ID: Importance: normal Subject: PROCESS SIMULATION PROGRAM Autoforwarded: FALSE To: chemistry@www.ccl.net (Non Receipt Notification Requested) Priority: normal Conversion: Allowed Conversion-With-Loss: Allowed Alternate-Recipient: Allowed Content-Identifier: PROCESS SIMULATI Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 8Bit Dear members, I would be interested in any information about any program used to simulate processes in refining. I am interested in an integrated code including simulation of several industrial unit (reformer, isomerisation, etc... for exemple). If you know about any company licensing such code or any validation work that has been done on one code I am interested in having your opinion. Thanks a lot, a summary will be provided. Sylvain Clémendot. TOTAL RAFFINAGE DISTRIBUTION sylvain.clemendot@total.com Tél: 02.35.55.14.82 or 04.42.78.51.76 Fax: 02.35.55.12.99 From yubofan@guomai.sh.cn Tue Mar 10 21:17:03 1998 Received: from guomai.sh.cn for yubofan@guomai.sh.cn by www.ccl.net (8.8.3/950822.1) id UAA10815; Tue, 10 Mar 1998 20:29:26 -0500 (EST) Received: from guomai.sh.cn (Email-54 [210.0.0.22]) by guomai.sh.cn (8.8.8/8.8.8) with ESMTP id JAA15601 for ; Wed, 11 Mar 1998 09:27:45 +0800 (CST) Message-ID: <3505E825.38F4EAE@guomai.sh.cn> Date: Wed, 11 Mar 1998 09:25:57 +0800 From: Yubo Fan Reply-To: yubofan@guomai.sh.cn Organization: Department of Chemistry, Fudan University X-Mailer: Mozilla 4.03 [en] (Win95; I) MIME-Version: 1.0 To: CHEMISTRY@www.ccl.net Subject: Guess Option in G94W Content-Type: multipart/alternative; boundary="------------0825C7C9FD3A562CE3156D1C" --------------0825C7C9FD3A562CE3156D1C Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi, I have calculated a system with high symmetry. I tried two options. They are: #P #T B3LYP/3-21G* SCF=Tight Test #P #T B3LYP/3-21G* GUESS=NoSymm SCF=Tight Test The results I got are quite different, about 7 a.u. Can anybody give me some advice? Thank you very much. Y. Fan -- ============================================================= Yubo Fan Email: yubofan@guomai.sh.cn Organic Synthesis Lab yubofan@fudan.edu.cn The Department of Chemistry Fudan University Phone: 8621-65648139 No. 220 Handan Road Fax: 8621-65641740 Shanghai, 200433 P. R. China ============================================================= --------------0825C7C9FD3A562CE3156D1C Content-Type: text/html; charset=us-ascii Content-Transfer-Encoding: 7bit Hi,

I have calculated a system with high symmetry. I tried two options. They are:
#P #T B3LYP/3-21G* SCF=Tight Test
#P #T B3LYP/3-21G* GUESS=NoSymm SCF=Tight Test
The results I got are quite different, about 7 a.u.

Can anybody give me some advice?

Thank you very much.

Y. Fan

--
=============================================================
Yubo Fan                         Email: yubofan@guomai.sh.cn
Organic Synthesis Lab                   yubofan@fudan.edu.cn
The Department of Chemistry
Fudan University                 Phone: 8621-65648139
No. 220 Handan Road              Fax:   8621-65641740
Shanghai, 200433
P. R. China
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  --------------0825C7C9FD3A562CE3156D1C-- From jfang@carbon.helios.nd.edu Wed Mar 11 10:17:09 1998 Received: from darwin.helios.nd.edu for jfang@carbon.helios.nd.edu by www.ccl.net (8.8.3/950822.1) id JAA13411; Wed, 11 Mar 1998 09:59:43 -0500 (EST) Received: from carbon.helios.nd.edu (jfang@carbon.helios.nd.edu [129.74.220.6]) by darwin.helios.nd.edu (8.8.8/8.8.8) with ESMTP id JAA06550; Wed, 11 Mar 1998 09:49:28 -0500 (EST) Received: from localhost (jfang@localhost) by carbon.helios.nd.edu (8.8.8/8.8.8) with SMTP id JAA10471; Wed, 11 Mar 1998 09:49:26 -0500 (EST) X-Authentication-Warning: carbon.helios.nd.edu: jfang owned process doing -bs Date: Wed, 11 Mar 1998 09:49:26 -0500 (EST) From: Jian-Yun Fang To: chemistry@www.ccl.net Subject: summary on Fortran-compiler for windows Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello, everyone: Thanks to all you replied to my question on Fortran-compiler for windows. I got 6 replies. John Marelius pointed out the website http://www.lahey.com/elfpage.htm for a free Fortran90 compiler, Mark J Forster provided a C/C++ compiler at http://egcs.cygnus.com/. Others also gave useful info but mainly experessed their interests in the replies. Hope this summary will be useful in this regard. Have a nice day. Jian-Yun Fang, PhD >On Mon, 2 Mar 1998, Jian-Yun Fang wrote: > A friend of mine is looking for a free Fortran compiler for windows. ... ********************************************************************** ! Jian-Yun Fang, PhD ! ! Department of Chemistry & Biochemistry email: jfang@nd.edu ! ! University of Notre Dame phone: (219)631 3904 ! ! Notre Dame, IN 46556, USA fax: (219)631 6652 ! ! Home Page http://shs7.chem.nd.edu/~jian/ ! ********************************************************************** From ccl@www.ccl.net Wed Mar 11 12:17:11 1998 Received: from ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id LAA13962; Wed, 11 Mar 1998 11:54:16 -0500 (EST) Received: from mailbox.syr.edu (root@mailbox.syr.edu [128.230.1.5]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with ESMTP id LAA24713 for ; Wed, 11 Mar 1998 11:54:14 -0500 (EST) Received: from curie (curie.syr.edu [128.230.59.23]) by mailbox.syr.edu (8.8.8/8.8.8) with SMTP id LAA25730 for ; Wed, 11 Mar 1998 11:54:15 -0500 (EST) Sender: desingh@mailbox.syr.edu Message-ID: <3506C500.59E2@syr.edu> Date: Wed, 11 Mar 1998 09:08:16 -0800 From: Deepak Singh Organization: Dept. of Chemistry, Syracuse University X-Mailer: Mozilla 3.01SC-SGI (X11; I; IRIX64 6.2 IP28) MIME-Version: 1.0 To: chemistry@ccl.net Subject: WHATIF Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCLers, I have several WHAT IF related questions, the answers to which, I will be glad to summarize. (i) When I add hydrogens to a pdb file for rhodopsin (without rh loops) I lose my retinal chromophore on using the MAKMOL command after ADDHYD. I have no idea why. (ii) On trying to model another visual protein with the PIRPSQ menu, I get trouble too. I create a .pir file for rhodopsin using the command SOUPIR. Somehow I seem to lose a few residues here. Anyway after making all the mutations right in the .pir sequence manually comparing sequences on paper, I use the BLDPIR command ad get the following error message : ERROR. There are not enough residues in the soup. This could be a bug... Could anybody explain these? Thanks Deepak. ********************************************************************** Deepak Singh Tel : (315)443 1739 (w) Graduate Student (315)472 9659 (h) Dept. of Chemistry Fax : (315)443 4070 Syracuse University email : desingh@syr.edu 1-104 Scitech Syracuse URL : http://web.syr.edu/~desingh NY 13210 ......there is no dark side of the moon ********************************************************************** From boyd@chem.iupui.edu Thu Mar 12 16:17:27 1998 Received: from macgw.chem.iupui.edu for boyd@chem.iupui.edu by www.ccl.net (8.8.3/950822.1) id QAA24655; Thu, 12 Mar 1998 16:03:37 -0500 (EST) Message-ID: Date: 12 Mar 1998 16:05:29 -0500 From: "Boyd" Return-Receipt-To: "Boyd" Subject: Gordon Conference on Computational Chemistry To: "OSC CCL" X-Mailer: Mail*Link SMTP for Quarterdeck Mail; Version 4.0.0 CCLers, A Web page has been created for the 1998 Gordon Research Conference on Computational Chemistry. It has this summer's preliminary program from this year's Chair and Vice-Chair, Prof. Jeff Madura and Dr. Terry Stouch. The URL is http://chem.iupui.edu/rcc/grccc.html Included on the home page is a history of the conference and a photo album of past conferences. Enjoy. Don Donald B. Boyd, Ph.D. Editor, REVIEWS IN COMPUTATIONAL CHEMISTRY Department of Chemistry Indiana University-Purdue University at Indianapolis Indianapolis, Indiana 46202-3274, U.S.A. Internet boyd@chem.iupui.edu