From chemistry-request@server.ccl.net Tue Jul 25 05:05:05 2000 Received: from wrzx07.rz.uni-wuerzburg.de (wrzx07.rz.uni-wuerzburg.de [132.187.1.7]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id FAA06401 for ; Tue, 25 Jul 2000 05:05:04 -0400 Received: from wocx61.chemie.uni-wuerzburg.de (root@wocx61.chemie.uni-wuerzburg.de [132.187.64.61]) by wrzx07.rz.uni-wuerzburg.de (8.8.8/8.8.8/uniwue-MM-1.01) with ESMTP id LAA29692 for ; Tue, 25 Jul 2000 11:04:54 +0200 (MET DST) Received: from chemie.uni-wuerzburg.de (rummey@localhost [127.0.0.1]) by wocx61.chemie.uni-wuerzburg.de (8.9.3/8.9.3/uniwue-C-1.0) with ESMTP id LAA25045 for ; Tue, 25 Jul 2000 11:07:08 +0200 Sender: rummey@chemie.uni-wuerzburg.de Message-ID: <397D58BC.F53A8B31@chemie.uni-wuerzburg.de> Date: Tue, 25 Jul 2000 11:07:08 +0200 From: Christian Rummey X-Mailer: Mozilla 4.61 [en] (X11; I; Linux 2.4.0-test3 i686) X-Accept-Language: de, en MIME-Version: 1.0 To: "CHEMISTRY@ccl.net" Subject: Sybyl mailing list Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit hi, I'm interested in a mailing list or any similar forum related to the commercial programm-package SYBYL (by Tripos). Until now I only found sybylreq@extreme.chem.rpi.edu but I wasn't able not find any URL belonging to this list. Does anyone know if it still active? Maybe someone listening is on it and can give some information. Are there any other list associated to sybyl? Any information welcome! thanks for your time, c. -- Christian Rummey, Dipl. Chem. Institut fuer Organische Chemie, Universitaet Wuerzburg mailto:rummey@chemie.uni-wuerzburg.de registered linux user #92917 From chemistry-request@server.ccl.net Tue Jul 25 10:04:54 2000 Received: from mailbox.syr.edu (root@mailbox.syr.edu [128.230.18.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA08404 for ; Tue, 25 Jul 2000 10:04:54 -0400 Received: from syr.edu (curie.syr.edu [128.230.187.116]) by mailbox.syr.edu (8.9.2/8.9.2) with ESMTP id KAA24222 for ; Tue, 25 Jul 2000 10:04:42 -0400 (EDT) Sender: desingh@mailbox.syr.edu Message-ID: <397D9FAC.301843@syr.edu> Date: Tue, 25 Jul 2000 10:09:48 -0400 From: Deepak Singh Organization: Birge Group, Dept. Of Chemistry, Syracuse Univ. X-Mailer: Mozilla 4.61C-SGI [en] (X11; I; IRIX64 6.5 IP30) X-Accept-Language: en MIME-Version: 1.0 To: Computational Chemistry List Subject: repository Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Some days ago I posted the following --------------------- Other than CCL, is anyone aware of a repository of computational (both quantum and classical) source code? These need not be complete programs, but rather standard algorithms and routines used commonly by the community. I have found a few web sites, but none totally satisfactory. ---------------------------- Here is a summary of the answers that I got. My thanks to everyone. -------------------------------------------------------------- Hi Deepak, One of the largest depositories of computational chemistry source code remains QCPE at Indiana University. http://qcpe.chem.indiana.edu/ Good luck, Don Donald B. Boyd, Ph.D. Editor, Reviews in Computational Chemistry -------------------------------------------------------------- The CCP5 group have maintained a repositary of sourcecode for many years: http://www.dl.ac.uk/CCP/CCP5/main.html Hope this is of interest. Tom Grey -------------------------------------------------------------- Hello, for classical MD and MC codes, a nice page is: http://www.dl.ac.uk/CCP/CCP5/librar.html Hopefully, this helps! Best regards Wibke Sudholt Institute of Theoretical Chemistry Heinrich-Heine-University Duesseldorf, Germany wibke@theochem.uni-duesseldorf.de -------------------------------------------------------------- The CCP5 Program library has a lot of code too. http://www.dl.ac.uk/CCP/CCP5/main.html Also the Computer Physics Communications library has some atomistic/quantum codes. http://www.cpc.cs.qub.ac.uk/cpc/ and finally there's a very good index at http://www.csc.fi/~laaksone/docs/stuff.html Keith Refson -------------------------------------------------------------- The very essence of the internet is that the repository is dispersed - we don't need centralized repositories any more, except for hubs to point to the various locations. Soaring Bear Ph.D. Research Pharmacologist Scientific advisor to the health professions http://soaringbear.com soaringbear@yahoo.com -------------------------------------------------------------- Hi Deepak, "Numerical Recipes" is not only a very good book which explains important routines, but has also the programs (written in Fortran, C,...) you can use as subroutines etc.; Regards, Claudia. From chemistry-request@server.ccl.net Tue Jul 25 06:27:49 2000 Received: from mailhost.rdg.ac.uk (exim@sumh1.rdg.ac.uk [134.225.16.4]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id GAA06725 for ; Tue, 25 Jul 2000 06:27:49 -0400 Received: from indyp.chemistry ([134.225.168.35] helo=scsgind2) by mailhost.rdg.ac.uk with esmtp (University of Reading Email Service) id {13H1w2-0003vg-00} for CHEMISTRY@server.ccl.net; Tue, 25 Jul 2000 11:27:38 +0100 Received: from reading.ac.uk (localhost [127.0.0.1]) by scsgind2 (980427.SGI.8.8.8/970903.SGI.AUTOCF) via ESMTP id LAA12116 for ; Tue, 25 Jul 2000 11:27:45 -0100 (BST) Sender: dave@reading.ac.uk Message-ID: <397D87C1.B59EF3B5@reading.ac.uk> Date: Tue, 25 Jul 2000 11:27:45 -0100 From: Dave Price Organization: none-what-so-ever X-Mailer: Mozilla 4.7C-SGI [en] (X11; I; IRIX 6.5 IP22) X-Accept-Language: en MIME-Version: 1.0 To: Comp Chem Mailing List Subject: Summary: DFT and Transition States Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Dear Fellow Computational Chemists, Here is the summary of replies I got from the list regarding DFT and Transition State description and a few thoughts for what they are worth. (I have assumed that everyone is happy for me to post their contributions, apologies if not). Tim Dransfield wrote: I would be really interested in hearing the summary of this one! I've been doing DFT calculations on nitrate surfaces for several years, and B3LYP is far and away the best "bang-for-the-buck" for the stable species. I gave up on "pure" DFT for that reason. But, despite being the best of the "DFT" methods, B3LYP doesn't do all that well at barrier heights. Indeed, about five years ago it was standard practice to use BHandHLYP to calculate barrier heights, using the B3LYP geometries. That's currently frowned upon, but I've yet to hear what one is supposed to do instead. I realize that your question is more geared towards the pure methods, but I'm very interested in what people have to say, all the same. Jean-Francois Truchon wrote: I'm a Ph.D. student in the group of Dennis Salahub. In his group, Emil Proynov has developped XC functionnals including the laplacian of the density and a correction for the kinetic energy. The name of the functionnals are BLAP and PLAP. In my study cases ( mainly hydrogen bonds ), those functionnals are very good ( comparable to G2 calculations ). Since I'm not in my office I don't have some references under my hands, but an article that might interest you has been written by Salahub, Chretien, Proynov about DFT and transition states calculation. I think it will be easy for you to find it. (Found it as - "Performance of density functionals for transition states" Salahub_DR, Chretien_S, Milet_A, Proynov_E, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1998,Vol.215, No.Pt1, pp.186-COMP) Oystein Espelid wrote: lease send me a summary of you're replies, especially references to articles who covers this topic would be interesting. Personally it would surprise me if pure DFT (i.e. not including HF exchange) should generally perform bad, but certainly I expect one may find examples were this is the case. I have checked some reaction barriers and found that B3LYP results compares well with BP86 for organometallic reactions. Which is in line with the result of this reference: V.R. Jensen and K.J. Børve J. Comput. Chem. 19, 917 (1998). Hans Martin Senn wrote: I would be interested in a summary of answers on this subject. As a small contribution, these are the few topical references I have: [1] R. V. Stanton, K. M. Merz, Jr., "Density functional transition states of organic and organometallic reactions", J. Chem. Phys. 1994, 100, 434-443. [2] J. L. Durant, "Evaluation of transition state properties by density functional theory", Chem. Phys. Lett. 1996, 256, 595-602. [3] J. L. Durant, "Computational Thermochemistry and Transition States" in Computational Thermochemistry, K.K. Irikura, D.J. Frurip, Eds., ACS, Washington, DC, 1998, ACS Symposium Series, Vol. 677, pp. 267-284. Frank Jensen wrote: I havn't heard any arguments for why, but it is quite common. I would be interested if you get any responce on this. I think it is more a question of parameter fitting, pure dft gets barriers too low, and HF consistenly gets them too high. Thus a proper mixture of the two will get barriers in the right ballpark. And B3LYP has three fitting parameters.... Me: I dug up a few references, but haven't had time to scour them. Brako S. Jursic has published many papers (particularly in '98 and '99) with PE surfaces for a number of reactions calculated at various levels >from HF up and with pure DFT with many functionals and hybrid DFT. One example where pure DFT works- Thomas Dargl and Wolfram Koch showed that pure DFT does OK for Transition states (in this case the Simmons-Smith reaction) where the barrier height is relatively high (40-60kJmol^-1). JCS Perkin Trans 2, 877 (1996). One further thing to consider when using DFT with PE surfaces is the inability to include attractive vdW forces which may mean that a pre-complex state 'before' the transition state may be missed. On the root causes of this under-estimation of TS energies, I don't personally believe that it is purely an exchange problem and the reason that adding exchange to give the hybrid functionals gives better results is just mixing something in that over-estimates TS energies to DFT that under-estimates TS energies - hence a cancellation of errors. If anyone who didn't reply to the original question has any more comments then I would welcome them (and of course people who replied to me earlier). Thanks to all who contributed. Cheers, Dave -- ------------------------------------------------------------------------ Dr. David W. Price, Tel: +44 (0)118 9875123 extn 7415 Department of Chemistry, Fax: +44 (0)118 9316331 University of Reading, mailto:d.w.price@reading.ac.uk Whiteknights, READING http://www.chem.rdg.ac.uk/g50/mmrg/dave/dave.html RG6 6AD U.K. ------------------------------------------------------------------------ From chemistry-request@server.ccl.net Tue Jul 25 03:59:25 2000 Received: from ns.apbiotech.com (ns.apbiotech.com [192.36.117.130]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id DAA05927 for ; Tue, 25 Jul 2000 03:59:24 -0400 From: Mathias.Norrman@eu.apbiotech.com Received: from seupp-ln21.se.apbiotech.com (unverified [193.180.20.124]) by ns.apbiotech.com (Rockliffe SMTPRA 3.4.2) with ESMTP id for ; Tue, 25 Jul 2000 09:59:48 +0200 Subject: Calc. of pKa and total charge?? To: chemistry@ccl.net Date: Tue, 25 Jul 2000 09:59:38 +0100 Message-ID: X-MIMETrack: Serialize by Router on seuppln21.xynet.net/Server/xynet(Release 5.0.3 (Intl)|21 March 2000) at 2000-07-25 10:02:02 MIME-Version: 1.0 Content-type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id DAA05928 Hi, I would like to calculate pKa of individual residues within a protein in order to get the total charge as a function of pH. As far as I understand the pKa is dependent to some extent on the local micro environment. I wonder if there is a program that calculates pKa of individual residues in a position specific manner. With this information I think it´s possible to calculate charges of the residues and the protein in total as a function of pH. Perhaps someone knows a program that can do any of this or help me with a description of how to proceed. I have DelPhi available but any other program is of interest. Thanks in advance! /Mathias Norrman mathias.a.norrman@apbiotech.com Amersham Pharmacia Biotech From chemistry-request@server.ccl.net Tue Jul 25 03:17:39 2000 Received: from rzcomm1.rz.tu-bs.de (root@rzcomm1.rz.tu-bs.de [134.169.9.107]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id DAA05812 for ; Tue, 25 Jul 2000 03:17:39 -0400 Received: from tu-bs.de (pc1.org-chem.nat.tu-bs.de [134.169.19.154]) by rzcomm1.rz.tu-bs.de (8.9.3 (PHNE_18979)/8.9.3) with ESMTP id JAA08624 for ; Tue, 25 Jul 2000 09:17:30 +0200 (METDST) Message-ID: <397D4DC4.2EB9EF40@tu-bs.de> Date: Tue, 25 Jul 2000 09:20:20 +0100 From: =?iso-8859-1?Q?J=F6rg?= Grunenberg X-Mailer: Mozilla 4.61 [en] (WinNT; I) X-Accept-Language: en,pdf MIME-Version: 1.0 To: CHEMISTRY@ccl.net Subject: Re: CCL:Seeing molecular orbitals? References: <92CE6BB1672@virgil.ruc.dk> Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Jens Spanget-Larsen wrote: > > In a recent, most interesting publication ('Seeing molecular orbitals', > Chem.Phys.Letters 321, 78-82 [2000]) scanning tunneling microscopy is used to > observe the shapes of single molecular orbitals of the fullerene C60: > > "..the scanning tunneling microscope (STM) is probing a single molecular > orbital (MO)." > > Any comments? > > Yours, Jens >--< > Hi, this paper just shows that the symmetry of the calculated HOMO for a distorted C60 molecule resembles the symmetry of the total electron density measured by an STM experiment. Is there anything new? I do not know why people in any case want to see artifacts of a particularly theory, which is based on the independent particle model. Jörg -- Jörg Grunenberg, Org. Chemie, Hagenring 30, 38106 Braunschweig email: Joerg.Grunenberg@tu-bs.de phone: +49 531 391 5252 URL: http://www.tu-bs.de/institute/org-chem/grunenberg/grunenberg.html From chemistry-request@server.ccl.net Tue Jul 25 04:06:13 2000 Received: from ns.apbiotech.com (ns.apbiotech.com [192.36.117.130]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id EAA06187 for ; Tue, 25 Jul 2000 04:06:12 -0400 From: Mathias.Norrman@eu.apbiotech.com Received: from seupp-ln21.se.apbiotech.com (unverified [193.180.20.124]) by ns.apbiotech.com (Rockliffe SMTPRA 3.4.2) with ESMTP id for ; Tue, 25 Jul 2000 10:06:40 +0200 Subject: Calc. of pKa and total charge?? To: chemistry@ccl.net Date: Tue, 25 Jul 2000 10:06:30 +0100 Message-ID: X-MIMETrack: Serialize by Router on seuppln21.xynet.net/Server/xynet(Release 5.0.3 (Intl)|21 March 2000) at 2000-07-25 10:08:54 MIME-Version: 1.0 Content-type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id EAA06188 *** (Sorry for sending a second copy of this but this one has a correction of my email adress.) *** Hi, I would like to calculate pKa of individual residues within a protein in order to get the total charge as a function of pH. As far as I understand the pKa is dependent to some extent on the local micro environment. I wonder if there is a program that calculates pKa of individual residues in a position specific manner. With this information I think it´s possible to calculate charges of the residues and the protein in total as a function of pH. Perhaps someone knows a program that can do any of this or help me with a description of how to proceed. I have DelPhi available but any other program is of interest. Thanks in advance! /Mathias Norrman mathias.a.norrman@eu.apbiotech.com Amersham Pharmacia Biotech From chemistry-request@server.ccl.net Tue Jul 25 04:31:06 2000 Received: from cbm.postech.ac.kr (root@[141.223.126.10]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id EAA06284 for ; Tue, 25 Jul 2000 04:31:05 -0400 Received: from LocalHost (theo64.postech.ac.kr [141.223.127.64]) by cbm.postech.ac.kr (8.9.3/8.9.3) with SMTP id RAA23583 for ; Tue, 25 Jul 2000 17:31:42 +0900 (ROK) From: "SeungBum Suh" To: Subject: How to buy METECC-84 Date: Tue, 25 Jul 2000 17:28:09 +0900 Message-ID: MIME-Version: 1.0 Content-Type: text/plain; charset="ks_c_5601-1987" X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook IMO, Build 9.0.2416 (9.0.2910.0) Importance: Normal X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2919.6700 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from base64 to 8bit by server.ccl.net id EAA06285 Dear CCLers, I want to buy Metecc or motecc program. But I cannot contact to clementi. The pakage I want to buy is Water MD program with NCC potential. Thanks in advance. From chemistry-request@server.ccl.net Tue Jul 25 12:00:51 2000 Received: from mailer.psc.edu (mailer.psc.edu [128.182.58.100]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA09222 for ; Tue, 25 Jul 2000 12:00:50 -0400 Received: from pscuxc.psc.edu (pscuxc.psc.edu [128.182.66.177]) by mailer.psc.edu (8.9.3/8.9.3/psc) with ESMTP id MAA20714 for ; Tue, 25 Jul 2000 12:00:37 -0400 (EDT) Received: from localhost (workshop@localhost) by pscuxc.psc.edu (8.9.3/8.9.3/psc) with ESMTP id MAA31932 for ; Tue, 25 Jul 2000 12:00:37 -0400 (EDT) Date: Tue, 25 Jul 2000 12:00:36 -0400 (EDT) From: PSC Workshop To: chemistry@ccl.net Subject: Supercomputing workshop free to Pennsylvania researchers and students Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Pittsburgh Supercomputing Center Parallel Processing on CRAY MPP Systems PSC will offer two workshops to students and researchers associated with Pennsylvania academic institutions. The workshop is designed for people who have an interest in applying high performance computing to their teaching or research or who are simply interested in knowing more about parallel computing. Location: PSC in Mellon Institute Location: Drexel University Date: September 6 - 8, 2000 Date: September 12-13, 2000 Application deadline: Sep 1, 2000 Application deadline: Sep 3, 2000. PURPOSE: The purpose of this workshop is to introduce participants to parallel processing on the CRAY T3E and to explore more advanced topics, including message passing, performance monitoring and optimization techniques. To ensure quality training, our workshops incorporate both lectures and extensive hands-on lab sessions. Programming exercises are carefully designed to reinforce concepts and techniques taught in class. Our instructors have strong scientific and technical backgrounds and are available for individual consultation during lab sessions. A working knowledge of FORTRAN or C and UNIX is required. Parallel computing experience is not necessary. AGENDA and LECTURE NOTES: The workshop agenda and lecture notes can be found online. REGISTRATION: Registration fees are waived to students, professors or researchers associated with academic institutions in the state of Pennsylvania. Please complete the online registration form before the deadline at http://www.psc.edu/training/registration_form.html You may also apply for this workshop by sending the requested information via electronic mail to workshop@psc.edu, via fax to (412/268-5832), or via conventional mail to: Workshop Application Committee ATTN: Tom Maiden Pittsburgh Supercomputing Center 4400 Fifth Avenue Pittsburgh, PA 15213. Early applicants of the workshop located at PSC will be notified of acceptance during the week of August 28, 2000. All those applying to the workshop at Drexel will be notified during the week of September 4, 2000. For additional online information, please visit http://www.psc.edu/general/education/Lecture_List.html or contact the workshop coordinator at workshop@psc.edu. HOUSING and TRAVEL: Housing and travel are the responsibility of participants. From chemistry-request@server.ccl.net Tue Jul 25 14:30:02 2000 Received: from toronto.acdlabs.com (toronto.acdlabs.com [207.176.233.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id OAA10828 for ; Tue, 25 Jul 2000 14:30:02 -0400 Received: from gavin (gavin.acdlabs.com [207.176.233.80]) by toronto.acdlabs.com (8.9.0/8.9.0) with SMTP id OAA28228; Tue, 25 Jul 2000 14:30:01 -0400 (EDT) From: "Gavin Shear" To: , Subject: RE: Calc. of pKa and total charge?? Date: Tue, 25 Jul 2000 14:31:47 -0400 Message-ID: MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 8bit X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook IMO, Build 9.0.2416 (9.0.2910.0) Importance: Normal X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2314.1300 In-Reply-To: Dear Mathias, You may be interested in ACD/pKa predictions, which will calculate pKa in one of three selected modes. The “apparent constant” of the pKa is a method of calculation which mimics the experimental situation by “adding” protons to the molecule in the order the molecule would normally be protonated in solution. The “microconstants of current form” is a method of calculation which accepts the input structure exactly as it is, and tries to remove a proton from it. The "single pKa" is a method intuitive to the way medicinal chemists view pKa values. If there are two acidic sites in the molecule, a chemist desires to know the relative acid pKa values. It could be done by calculating the pKa for each ionization site while the rest of the molecule is considered neutral. This is not what actually happens experimentally, if a di-acid is dissolved in strong base and titrated with acid, but it does indicate the relative ease of ionization at each center. If you would like to trial these methods, please visit our online interactive laboratory, www.acdlabs.com/ilab , or you may email me a structure, and I can do a prediction for you. You may also contact one of our representatives at sales@acdlabs.com . You may use our freeware ChemSketch 4.5 interface to connect to the interactive lab, by downloading at www.acdlabs.com/download , or simply use the JAVA structure drawing applet at the ILAB web site. Best wishes, Gavin Shear -----Original Message----- From: Computational Chemistry List [mailto:chemistry-request@ccl.net]On Behalf Of Mathias.Norrman@eu.apbiotech.com Sent: Tuesday, July 25, 2000 5:07 AM To: chemistry@ccl.net Subject: CCL:Calc. of pKa and total charge?? *** (Sorry for sending a second copy of this but this one has a correction of my email adress.) *** Hi, I would like to calculate pKa of individual residues within a protein in order to get the total charge as a function of pH. As far as I understand the pKa is dependent to some extent on the local micro environment. I wonder if there is a program that calculates pKa of individual residues in a position specific manner. With this information I think it´s possible to calculate charges of the residues and the protein in total as a function of pH. Perhaps someone knows a program that can do any of this or help me with a description of how to proceed. I have DelPhi available but any other program is of interest. Thanks in advance! /Mathias Norrman mathias.a.norrman@eu.apbiotech.com Amersham Pharmacia Biotech -= This is automatically added to each message by mailing script =- CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net From chemistry-request@server.ccl.net Tue Jul 25 16:34:43 2000 Received: from dont.csc.cuhk.edu.hk (root@dont.csc.cuhk.edu.hk [137.189.6.34]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id QAA11688 for ; Tue, 25 Jul 2000 16:34:41 -0400 Received: from mailserv.cuhk.edu.hk (IDENT:lard@[137.189.50.96]) by dont.csc.cuhk.edu.hk (8.9.3/8.9.3) with ESMTP id EAA09178 for ; Wed, 26 Jul 2000 04:34:39 +0800 (HKT) Sender: lard@mailserv.cuhk.edu.hk Message-ID: <397DF8B6.75CD25CA@mailserv.cuhk.edu.hk> Date: Wed, 26 Jul 2000 04:29:42 +0800 From: Lawrence Tsang Organization: AUC X-Mailer: Mozilla 4.51 [en] (X11; I; Linux 2.2.5-15 i686) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: Can't use autodock 3.0"5" with redhat 6.0 english. Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hello, I've followed the work from autodock 's home page to install autodock 3.05 on redhat 6.0, however, when running autodock3, every time after the move command it will cause segmentation fault and quit. May I ask did anybody sucessfully installed 3.0"5" in redhat 6.0? Thank you. Best wishes, Lawrence Tsang. bchlawrence@cuhk.edu.hk