From chemistry-request@server.ccl.net Mon Apr 17 05:50:15 2000 Received: from mailserver.unimi.it (mailserver.unimi.it [159.149.10.1]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id FAA15764 for ; Mon, 17 Apr 2000 05:50:14 -0400 Received: from vega (vega.farma.unimi.it [159.149.79.32]) by mailserver.unimi.it (8.9.3/8.9.3) with SMTP id LAA31689 for ; Mon, 17 Apr 2000 11:49:45 +0200 (MET DST) Message-ID: <014001bfa852$39ca3100$204f959f@farma.unimi.it.farma.unimi.it> From: "Giulio Vistoli" To: "CCL" Subject: External Fields in COMFA Date: Mon, 17 Apr 2000 11:49:28 +0200 Organization: Ist. Chimica Farmaceutica MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.00.2615.200 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2615.200 Dear CCLers, I want to import an external home made field in Sybyl spreadsheet to perform a COMFA analysis. My field is calculated using a preexisting region (.rgn file) storing all values in a formatted ASCII file (.fld). I convert this file into binary .efu file and I add it to spreadsheet with MSS -> AutoFill -> COMFA as external field. I make this procedure for each compound, but the shown cell value is always zero. Is there any mistake in my procedure ? Thank you in advance Giulio Vistoli From chemistry-request@server.ccl.net Mon Apr 17 05:41:46 2000 Received: from tigris.klte.hu (tigris.klte.hu [193.6.138.33]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id FAA15718 for ; Mon, 17 Apr 2000 05:41:43 -0400 Received: from anti07 (193.6.133.59) by tigris.klte.hu (MX V5.1-A Vn6f) with SMTP; Mon, 17 Apr 2000 11:42:34 +0200 Message-ID: <001901bfa851$7dd6a6e0$3b8506c1@chem.klte.hu> From: "Tamas E. Gunda" To: "Lisheng Cai" CC: References: Subject: Re: CCL:presentation of structures in chemical journals Date: Mon, 17 Apr 2000 11:44:10 +0200 MIME-Version: 1.0 Content-Type: multipart/mixed; boundary="----=_NextPart_000_0016_01BFA862.400FC560" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.00.2615.200 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2615.200 This is a multi-part message in MIME format. ------=_NextPart_000_0016_01BFA862.400FC560 Content-Type: text/plain; charset="iso-8859-2" Content-Transfer-Encoding: 7bit Lisheng Cai wrote: > Dear Sir/Madam: > I am trying to present a lot of structures from quantum > mechanics calculations in chemical journals. The structures should > be represented by open circles connected by hollow tubes, with atomic > symbol within the circle. Selected bond lengths and angles could be > added in those diagrams. I believe that this is the most economic > way to present a lot of information in a limited space. A lot of > papers published in the literature related calculations have these. > I can not find a program to do so. For example, cerius2, insightII, > and chemdraw, and the like do not present such structures. Ideally, > I need a program which can also import either Cartesian coordinates > or internal coordinates. > > Sincerely > Lisheng Cai I think Mol2mol can do what you want: it can import internal or Cartesian coordinates and produce images with circles, and with heteroatom symbols in the circle. See the attached pen.gif file. Its only drawback that the image is produced only in bitmap format, so later it is not advisable to resize it. The bitmap produced on the clipboard can then be imported or manipulated with a great number of image processing programs. See at http://www.compuchem.com/mol2mol.htm Dr Tamas E. Gunda Research Group for Antibiotics of the Hungarian Acad. Sci. University of Debrecen, POBox 36 H-4010 Debrecen, Hungary tel.: (+36-52) 316666/2472 fax: (+36-52) 512914 e-mail: tamasgunda@tigris.klte.hu home-page: www.klte.hu/~gundat/gunda.htm ----- Original Message ----- From: Lisheng Cai To: Sent: Friday, April 14, 2000 6:30 PM Subject: CCL:presentation of structures in chemical journals > email: cai@uic.edu ------=_NextPart_000_0016_01BFA862.400FC560 Content-Type: image/gif; name="PEN.GIF" Content-Transfer-Encoding: base64 Content-Disposition: attachment; filename="PEN.GIF" R0lGODlhDgI4AYAAAAAAAP///yH5BAEAAAAALAAAAAAOAjgBQAL/jI+py+0Po5y02ouz3rz7D4bi SJbmiabqyrbuC8fyTNf2jef6zvcb4AD6hsSi8YhMmgBMofIJjUqn1FeTGWQ4tdWu9wsOo7aNa1Mh xCLI4rb7DT+yDeoFtl5HT+bxvv8PWMPHhXEVeIiYqGh15mFIM0i3OElZufNYuPYQaYFp+QkaqgPU SKhXdpBnplUq6voKC7lnRqp5qscpGbvL27u0iQqRy+pbbHw85CnRitzs/OzCrJsgzcI5DJ2tLbZq OohdmLc9Tv46PEf76LTVCM7jbgupXE4/VQ1yHnV9HZN2Ww8Qx7pUAQbOuJcklzpB4gI6HAXsBsJR E4VVXALvocZe/xetddQwr5OpLBtL+nKXceQaNSkdKWtICxcbPCFN2nwzs9s0OixDnOPTctmeZTQp RAp6M6kNMiiRzlpaSmcqcTGVWiXHD5/TCzWHer0KthiphgQjpDNUq6BIklO13slJbV7XsHShSJ1L 4htXo2bRkP3Btq5gIgbLGsb5N+LhwYzN4YXzsbHkyQm3Ur6MGUaamZk7e5bxM91XO59Lmy4YuQI7 aqxPuzYJE7XlH4lf2y63Ot5OzbVv+8Yt9aDi38SLGz+OPLny5cybO38e5yj06aXP9qaOvbOnqsKC Zf+uDWUZprPBm28D1A7cwMPPu1fEeer13brjln+PH3J3l/fxtf/OD6BEqW2CUH+kqRRgglCN5ReC fj3GUysQKkghRATSp15aR11kYIUeMpIWeyLGReKHJurjXRDkTfjgiS46Nl+EUJX4Yo0qZNViWzem aGOPshA4oH0sxWjEX0T6+FtULI7kD1N2jddbh32NiOQkMB35gWhUICWlUVhW+Udhu3U5C5knvKTl kiV8CaZnQXrEJpRmKtSmcZuhMwJVwY3xplo8/lOna+LRxiE7ZmIYYUU4slLNoYEusiijKTCT3pld YRNnfYs9OlmmXoLm6VyOchoWOFy2h6qfD5a3T5+katcOeRzkhuhKWv53YDie4groqxoZGt8X0glF 5ayu+gpNPmH/jopsswwx62y0vEErbbV58WVttj7QaVFwYtaqbbhCTrqfuNWuKBu4K+xqbo+YLqhq u/IK9Oe89t6Lb7767stvv/7+C3DAAu/F68AGY+vgwQrXG+/CDnN17MMLR7wqtRJXKGqx6l4c7be5 Frwpx9oq9NEZFos8HXea/nNrwyGj7K7GJY8Gs49AVWVorxu7XLOzg8q5DsU9n/guoScPnXJOQidK b8JIC7q0bEGrmUGkTycp9FiJdagyz1cfR/XOL3cS9de3ZaxzhnveXLbZvv2sNlXEEOt2fq3WtBnI Y6dd93lXQknUSnt73fd7d64sNuGAF66g1YgPruLRjF+mZwdh/7c9uYtqspt5lWhm+OPHnRPnOOY0 8z26oPXmjTp/Xaf+nal5mg7722W+rnPYlyBcO4wMy6mJP48TBhJov/eOEecfB6038aJr/Av0yGdJ O9+SO8Kk9L8UNX2Waj9bBclOytN9nouND+qWeFVPdvnXytf6usrDmRL7Zs3vvno0CoT/msrbL7j9 5Q8+/XNdXvCHu+cNMBCVA5H8TnW8xC2wC0XD3vemRTCnpWuCfmiKdT6YQAXuCEiNSpXUrsfBqrVm T6hpnmpOpzjLwbB5pjJSCpeiqxauSUc80Z4KexhBGf1Qgze0RhCBaCn98TB5qFDU/1hYRCkAEIAk JJvjoviJBv/65Gi6i6ELscjAKdFGgLcTnwwVg0Iw4pAoIJwIHoY3OHX0bz5QVGMf6sgqSdzJOnDE k7EylcA02vGPo1JWGcuFyA1674iDtALwQBWxCkKvP5VqpETO90V9hPB3grSkIw0TLMgU0JOI0AsD R0lKu3UylcihIiux48pXUsdkqJRlc2gVP1saToxGq6UulVI/PsIRcr/EzNqCgsuGrbKYHPGlMmPD TFg5s0FkjKZVvhHLC1mTLslEXz+Wuc1S/ieU3wxnXYYlHEV60ZzguSI7DSerd8pznvSspz3vic98 6nOf/OynP/8J0IAKdKCk3CRBwUbEg9qOkQo9DTobilCGQtT/NEqb6CyzadGrdDGj1ZkmR0u1NC1+ 9Jq0pGaxwDnSU9bGlBJNKW7UmTZ3utQhcHscSmcaHYuoq444/VW3LqXDoPa0JB5cCBKJOdRdkBNc bDNkUo/xUFt1RHZPheok72BCEVYVFk29hdwSus6thgKbPEWcTMUaC9zVNIDywSha78g7L3n0rR2M q2rcSldu0A0keGXjXPOaicVZ7q8wvClg20oTVvW1dYY97CMHS1giNtaxjyWky6Z5Vsq+I2pAPSBZ JqvZn85KiFqtmpIWG1q3INOupo1sakE0NTfej3qufe03owq5lpm0hxu1rRJ46ke23KqpoPWtT3I7 N7aybTwS/zSuPVi7W8VR1bn6idx1GETaC/qQus/9KaWWKN0ZcjcMUdWtCEO03fFSsKyJW1tL1Ru+ Da5UvFJFLXw/qdXplum+dT0pL+XK35xOUrBWDHB1Syuk2IbDwHfs7bjuWlwGb2tA9pWwPVJT4fpa uAhouVRtabjhZEgDHSjMbIg1gyrUmvjE0UhVh6nFUhbnIMZSzSVkqynjGbE1Hjb034dzfCb68jXC QM7ge28HhrOc+G4GFaCDBaRTCWdEmCB7siDWYuDMUpl7Ye1BS9IoUnp2DZDBGxOKhohfG/+SdrlB b5dnnL0jn1HOlrSyN3RD5Pw61YjpTSUVV/yO/2Zyh0J9s/8aV2Hn2e74SYwCtI8NDUYSg/nH/hE0 pEWQ4asBS74HofQirTvMSeV5YpgMNRMvbEYBjVph3/ImBjXJvLjpOJq0WqoDf0thT8O0mHuGJBJ0 l+j2sZPG4OMwu9zaZF2yN30ifqJHcevcTGuXttFLZLR1vSofz8bWCA7tizvtqEhKb9XW1JqaIXZa ZnUR2oMGbDJNPcNgszGwkuXuWuk9Li7Gyo09bjS271lUKqNZcltD7B5VcUxpy/PeBm8jneQdwRDK FBPJDqi3YmSx4L6PwBG/32ctKmmT5ejSRywhoS3Nmu9Cl9yd6+r+2LxodlsQ5S36ksz9qeU5YRer dBYK3ub/jeZzAzyr8ONTTPm0tetyjtsD1bg2k9joG/VEuStlebk3h1lBLilW0S3yUT0Lbl3dfMnL XvC0VitbrxPbWLAtnpAD3OvWEpZiDGewfo3c7vpsaOlVBHINt36YdztNafcR378h6rFxOlw0Gsok joKNNqmRvUAq5LmGgJti2gKrQHJctLc7O3DwLn7tJK+x0cC6VTRxlub2+WLAEz32qkK84y98+5gK GHuQy2r2UQYvdHNZKUqivqH7SLK1671Fz6e0MK5eb9cHzOJW512KNu82f6UP7wuL3er73PT0Ue31 mQ9/vdwfapiXFX6AKDz95Gc/PQ7v/vDBP/7gp/821m9/ubuUP//Pyhn/eTE1Qvd/gCBJA2gJdWeA 4uRdZqd8CchhcmVew7R//FeADSdytiKADkg+7yUhvDKB8SdHvdVN36eBbbdx08B0JVhs1UZ0KghJ 6tZnLohp3cB7JDR/BkhWKyiDLUBWbsYbO9hiPBYvkwaEPKh3JDiDH5hlR5h9/lOEfFZ0TeiET7gu x9diXEeFUNeAQWh9WYgeLeiFXxiDYRhf40eG5FWDZ6iGa8iGbeiGbwiHcSiHCFAAADs= ------=_NextPart_000_0016_01BFA862.400FC560-- From chemistry-request@server.ccl.net Mon Apr 17 08:50:36 2000 Received: from Mailer.Uni-Marburg.DE (Mailer.Uni-Marburg.DE [137.248.1.76]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id IAA17505 for ; Mon, 17 Apr 2000 08:50:35 -0400 Received: from mailer.uni-marburg.de (sg16185.Pharmazie.Uni-Marburg.DE [137.248.161.185]) by Mailer.Uni-Marburg.DE (AIX4.3/8.9.3/8.9.3) with ESMTP id OAA23984; Mon, 17 Apr 2000 14:50:17 +0200 Sender: boehm@Mailer.Uni-Marburg.DE Message-ID: <38FB0888.564E043D@mailer.uni-marburg.de> Date: Mon, 17 Apr 2000 14:50:17 +0200 From: Markus Boehm Organization: University of Marburg X-Mailer: Mozilla 4.7C-SGI [en] (X11; I; IRIX 6.5 IP32) X-Accept-Language: en MIME-Version: 1.0 To: Giulio Vistoli , chemistry@ccl.net Subject: Re: CCL:External Fields in COMFA References: <014001bfa852$39ca3100$204f959f@farma.unimi.it.farma.unimi.it> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit > I want to import an external home made field in Sybyl spreadsheet to perform > a COMFA analysis. My field is calculated using a preexisting region (.rgn > file) storing all values in a formatted ASCII file (.fld). I convert this > file into binary .efu file and I add it to spreadsheet with MSS -> > AutoFill -> COMFA as external field. I make this procedure for each > compound, but the shown cell value is always zero. > Is there any mistake in my procedure ? The best way to import external fields under Sybyl is via QSAR COMFA FIELD IMPORT (see Tripos Bookshelf) Therefore you need a specially formatted ASCII file (acnt file) which is converted into a field file. After that you can import these files with QSAR TABLE ENTER CELL ... and QSAR TABLE EVALUATE NEW_ONLY It is normal if the cells values show always zero. Only internal CoMFA fields have values not equal zero. Markus Boehm From chemistry-request@server.ccl.net Mon Apr 17 11:28:05 2000 Received: from kodakr.kodak.com (kodakr.kodak.com [192.232.119.69]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA18150 for ; Mon, 17 Apr 2000 11:28:04 -0400 Received: from mozart.rl.kodak.com (mozart.rl.kodak.com [150.220.76.27]) by kodakr.kodak.com (8.9.1/8.9.1) with ESMTP id LAA21110 for <@mail.rl.kodak.com:CHEMISTRY@server.ccl.net>; Mon, 17 Apr 2000 11:27:49 -0400 (EDT) Received: from mozart.rl.kodak.com (berlioz [150.220.89.22]) by mozart.rl.kodak.com (980427.SGI.8.8.8/950213.SGI.AUTOCF) via ESMTP id LAA28490 for ; Mon, 17 Apr 2000 11:30:29 -0400 (EDT) Sender: david.giesen@kodak.com Message-ID: <38FB2736.E4DA8876@mozart.rl.kodak.com> Date: Mon, 17 Apr 2000 11:01:10 -0400 From: David Giesen Organization: Eastman-Kodak X-Mailer: Mozilla 4.05C-SGI [en] (X11; U; IRIX64 6.5 IP25) MIME-Version: 1.0 To: CHEMISTRY@server.ccl.net Subject: Calculations on Gallium Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Nearly a year ago, I posted the following question to the CCL. Unfortunately, the project went in a completely different direction very soon after posting, and I never got a chance to try any of the suggestions. An inquiry this morning reminded me that I also did not summarize to the list despite the fact that I explicitly promised to in the body of my question. Shame! Anyway, here is the original post and the responses - a belated thanks to those who replied! Original Post: I'm sorry for the bandwidth of the non-contributing type, but I would appreciate hearing experiences from anyone who has run calculations on Ga(III) or In(III) complexes with organic ligands. Particularly, what basis sets/levels of theory/ECP's did you find useful? A search of the CCL archives and and ACS journals through their website turned up nothing of interest, perhaps due to incompetent searching on my part... Plain old HF and B3LYP/3-21g* and PM3(tm) calculations gave non-useful results, and before I slide down the slope of simply ramping up the level of calculation on reasonably large systems until I get something I like, I'd like the input of more experienced users in the field. As usual, I'll be thrilled to advertise your research to the list if you reply usefully... Dave Giesen ============================ Well, don't worry about quoting me, but there seem to be two obvious answers: (1) B3LYP/LANL2DZ (Hay-Wadt), with d-functions on the Gallium. I've done well with that for some mixed R-Ga-M(CO)n complexes. (2) B3PW91/6-31G*, which is what F. Albert Cotton, and Feng used. This presumes you're using Gaussian 94/98. My natural inclination would be to use MP2/SBK* (Stevens-Basch-Krauss ECPs, with associated polarization functions) in GAMESS-US. In principle, they're in Gaussian 98, but I've had all sorts of integral problems with them in that program. Of course, you could wander off the ranch, and use ADF with the appropriate Slater basis sets, or Spartan and the DN* (double numeric + polarization). Both have worked, but require additional software. 0fred "No science has ever made Frederick P. Arnold, Jr. more rapid progress in a A&HPRC, U. of Chicago shorter time than Chemistry." 5640 S. Ellis Ave -Martin Heinrich Kloproth, 1791 Chicago, IL 60637 ============================== Dear Dr. Giesen! I got usefull results for Ga(III) and In(III) with: - PM3 (the original PM3, as implemented in AMPAC/MOPAC/VAMP) - B3LPY/LANL2DZ (adding extra polarisation can be necessary) Greetings Ralph Puchta ============================== While water is not strictly an organic ligand, I have done calculations on the hexaaqua complexes of the said metals using (HF/MP2)/(6-31G*,6-31+G*), including frequency calculations for some of these, and also HF/(6-31G*,6-31+G*)on the octadecaaqua complexes [6+12], to model the vibrational frequencies of the GaO6 cluster. The paper is being written up. For the Ga/In basis set, we took the best Huzinaga minimal basis set that we could find, split the valence region and added polarization funxctions, to give: Ga: (43321/4321/41*) In: (433321/43321/431*) We took the basis sets from Huzinaga's book. We have done this successfully for other atoms (Sc,Zn,Cd) in similar systems CC Pye et al, JPC A, 1998, 102, 9933-9943 - MgAq6 2+ WW Rudolph et al, JPC B, 1998, 102, 3564-3573 - CdAq6 2+ CC Pye et al, JPC, 1996, 100, 601-605 - LiAq4+ WW Rudolph et al, JPC, 1995, 99, 3793-3797 - LiAq4+ and for Ge,Sn,As,Sb,Se,Te,Br,I in organic systems. RA Poirier et al, JOC, 1995, 60, 2328-2329 JD Xidos et al, JOC, 1998, 63, 105-112 > > Plain old HF and B3LYP/3-21g* and PM3(tm) calculations gave non-useful > results, and before I slide down the slope of simply ramping up the > level of calculation on reasonably large systems until I get something I > like, I'd like the input of more experienced users in the field. I believe that at least a HF/DZ + polarization + diffuse is necessary for binding energies to metals, and MP2 can improve things. One thing to watch out for is the nearly isoenergetic nd/(n+1)s orbitals, especially if frozen cores are involved. ************* ***************** ! Dr. Cory C. Pye *** ** ** ** ! Postdoctoral Fellow ** * **** ! Theoretical and Computational Chemistry ** * * ! cory@ucalgary.ca ** * * ! http://www.cobalt.chem.ucalgary.ca/cory *** * * ** ! ***************** ! Les Hartree-Focks ************* ! (Apologies to Montreal Canadien Fans) -- Dr. David J. Giesen Eastman Kodak Company david.giesen@kodak.com 2/83/RL MC 02216 (ph) 1-716-58(8-0480) Rochester, NY 14650 (fax)1-716-722-2327 From chemistry-request@server.ccl.net Mon Apr 17 11:02:49 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 LAA18038 for ; Mon, 17 Apr 2000 11:02:49 -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 LAA27633 for ; Mon, 17 Apr 2000 11:02:36 -0400 (EDT) Received: from localhost (wymore@localhost) by pscuxc.psc.edu (8.9.3/8.9.3/psc) with ESMTP id KAA00538 for ; Mon, 17 Apr 2000 10:02:36 -0500 (EST) Date: Mon, 17 Apr 2000 10:02:35 -0500 (EST) From: Troy Wymore To: chemistry@server.ccl.net Subject: PSC MD OF BIOPOLYMERS WORKSHOP DEADLINE Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII The application deadline for "METHODS AND APPLICATIONS OF MOLECULAR DYNAMICS TO BIOPOLYMERS" is this Friday, April 21. If you have any questions, please contact Nancy Blankenstein at blankens@psc.edu or 412/268-4960 (FAX). Many thanks for your interest and help. ************************************************************* PSC BIOMEDICAL INITIATIVE WORKSHOPS 2000 Pittsburgh Supercomputing Center's (PSC)Biomedical Initiative is hosting four NIH-sponsored training workshops this summer. We are asking your help once again in passing this information on to other researchers who might be interested in applying. Brief descriptions of the sessions are below but full details, including on-line application forms, may be found at our Web site: http://www.psc.edu/biomed/workshops/workshops.htm In addition, the web site for each individual workshop is cited following the respective description. METHODS AND APPLICATIONS OF MOLECULAR DYNAMICS TO BIOPOLYMERS JUNE 4-7 Application Deadline: April 21 This workshop will familiarize biomedical researchers with computational methods and provide practice in applying supercomputing resources to problems of concern in molecular dynamics. There will be lectures, extensive hands-on sessions, and discussion of general aspects of molecular dynamic software. CHARMM will be discussed in detail. Participants are encouraged to work on the examples provided or on their own experimental data. No prior supercomputing experience is necessary. For specific details, including an electronic application form, see: http://www.psc.edu/biomed/workshops/workshops.htm#MAMD BUILDING COMPUTING CLUSTERS FOR BIOMEDICAL RESEARCH JULY 13-15 Application Deadline: June 1 This workshop will provide a thorough discussion of the design, assembly, and maintenance of small (< 100 nodes) computing clusters, including relevant software and technical details. It will begin with a discussion of parallel programming to provide a context for the basic issues; proceed to an overview of components and definitions of common terms; and conclude with performance discussions for several known biomedical applications. A hands-on session in which participants will interact with a small "demo" cluster, submitting jobs through a scheduler and monitoring job and cluster status will be included. Among the discussion topics will be: "How do I get the best performance for my money?" "What hardware is appropriate for my application?" "How do I administer my cluster?" and "What should I do about security?" For specific details, including an electronic application form, see: http://www.psc.edu/biomed/workshops/workshops.htm#biomedcluster2000 STRUCTURE DETERMINATION USING NMR JULY 26-29 Application Deadline: June 14 The objective of this workshop is to introduce participants to the different techniques for the elucidation of solution structures of biological macromolecules from nuclear magnetic resonance data. The programs AMBER and MORASS will be discussed. In addition to lectures, there will be extensive hands-on sessions. Participants are encouraged to work on the examples provided or on their own experimental data. No prior supercomputing experience is necessary. For specific details, including an electronic application form, see: http://www.psc.edu/biomed/workshops/workshops.htm#NMR NUCLEIC ACID AND PROTEIN SEQUENCE ANALYSIS AUGUST 13-18 Application Deadline: June 30 This intense five-day workshop will teach the basics of sequence analysis, including: remote supercomputing; inferring structures and functions using internet alignments; pattern identification; inverse structure prediction; and visualization of macromolecular structures. Special emphasis will be placed on parameter selection and the mathematical and statistical properties of the algorithms and methods presented. Information will also be provided on the latest pattern identification techniques, including hidden Markov models, advanced position-specific weight matrix techniques, and bayesan estimation. For specific details, including an electronic application form, see: http://www.psc.edu/biomed/workshops/workshops.htm#NAPSA If you have any questions, please contact Nancy Blankenstein at blankens@psc.edu or 412/268-4960 (FAX). Many thanks for your interest and help. ******************************************************************************* From chemistry-request@server.ccl.net Mon Apr 17 16:37:01 2000 Received: from france.chem.duke.edu (france.chem.duke.edu [152.3.169.99]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id QAA20226 for ; Mon, 17 Apr 2000 16:37:01 -0400 Received: from chem.duke.edu (yang4.chem.duke.edu [152.3.169.204]) by france.chem.duke.edu (8.9.3/8.9.3) with ESMTP id QAA16507 for ; Mon, 17 Apr 2000 16:37:01 -0400 (EDT) Sender: dqxie@chem.duke.edu Message-ID: <38FB7432.FCEC2592@chem.duke.edu> Date: Mon, 17 Apr 2000 16:29:38 -0400 From: Daiqian Xie 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: charmm force field of C2H5O- wanted Content-Type: text/plain; charset=gb2312 Content-Transfer-Encoding: 7bit Hi, there. I am looking for the CHARMM force filed of ethanol ion (CH3CH2O-). If it's possible, would you please tell me where I may find it. Your response will be highly appreciated. My e-mail address: dqxie@chem.duke.edu Sincerely yours, Daiqian Xie