From chemistry-request@server.ccl.net Fri Jun 29 00:16:25 2001 Received: from popeye.latrobe.edu.au ([131.172.4.60]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f5T4GO514666 for ; Fri, 29 Jun 2001 00:16:24 -0400 Received: from [131.172.148.97] (gln.chem.latrobe.edu.au [131.172.148.97]) by popeye.latrobe.edu.au (8.9.3/8.9.3) with ESMTP id OAA08023; Fri, 29 Jun 2001 14:16:22 +1000 (EST) Mime-Version: 1.0 X-Sender: chemgn@pop.latrobe.edu.au Message-Id: In-Reply-To: References: Date: Fri, 29 Jun 2001 14:16:51 +1000 To: chemistry@ccl.net From: "Graeme L. Nyberg" Subject: Re: CCL:GamessUS vs GamessUK Cc: Ali N Rashid Content-Type: text/plain; charset="us-ascii" ; format="flowed" There is a tremendous, free, program called MacMolPlot (for the Mac) which operates both as a front- and rear-end to Gamess (US at least). It prepares the input file, and shows the 3D structure of the molecule. It reads the output files, and can display MOs, vibrations, etc. Combined with the Mac version of Gamess this makes a great package (especially for teaching). I'm not familiar with Gamess-UK, so I don't know about any differences. >Hi, I was wandering if someone couldtell me if there is a difference >between Gamess-US and Gamess-UK. Are they actually two different programs >and if so is one better than the other. >I was also wandering if there was some software that can not only help >visualise results from Gamess output but also help setup the files. From chemistry-request@server.ccl.net Fri Jun 29 04:21:47 2001 Received: from tigris.klte.hu ([193.6.138.33]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f5T8Lk520795 for ; Fri, 29 Jun 2001 04:21:46 -0400 Received: from anti07 (193.6.133.59) by tigris.klte.hu (MX V5.1-A Vn6f) with SMTP; Fri, 29 Jun 2001 10:19:55 +0200 Message-ID: <001f01c10074$d5d50b80$3b8506c1@chem.klte.hu> From: "Tamas E. Gunda" To: "Sergio Manzetti" , References: Subject: Re: CCL:ISIS, BABEL AND GAUSSIAN 98 Date: Fri, 29 Jun 2001 10:23:53 +0200 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-2" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.50.4522.1200 X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4522.1200 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id f5T8Ln520817 > Hello everyone! I am attempting to draw molecules in ISIS Draw (MDL MOL > file), and convert them to acceptable GAUSSIAN98 formats, using Babel. > Do any of you have an idea of which format is ok to convert to for G98, > using BAbel? I have tried many different variants, but the problem is that > the structure as drawed in ISIS is far away from energetically favourable, > even the bond lengths are 60-70% shorter than what they should be > (according to the AMBER5 FF). PDB format was tried too, but G98 doesn't > recognize, and "says" "BAD ATOMIC DATA" . > Are there any specific preference for PDB import in G98? > > Best Regards > > Sergio ISIS/Draw is for drawing of *2D* structures without the Z-coordinates. You should use a 3D editor, like those found in HyperChem or Chem3D. Anyway, as far as I remember, from Advanced Chemistry Development (http://www.acdlabs.com) is available the ACD 3D Viewer plug-in for ISIS/Draw, which is capable of 2D -> 3D conversion. 3D ISIS files can already be converted to 3D PDB or Z-matrix files with Babel or Mol2mol. 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) 512 900/2472 fax: (+36-52) 512 914 e-mail: tamasgunda@tigris.klte.hu home-page: www.klte.hu/~gundat/gunda.htm From chemistry-request@server.ccl.net Fri Jun 29 11:50:20 2001 Received: from mailhub1.shef.ac.uk ([143.167.1.9]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f5TFoK507979 for ; Fri, 29 Jun 2001 11:50:20 -0400 Received: from ramsley.shef.ac.uk ([143.167.103.254]) by mailhub1.shef.ac.uk with esmtp (Exim 3.22 #4) id 15G0XD-00054O-00 for chemistry@ccl.net; Fri, 29 Jun 2001 16:50:19 +0100 Received: from RAMSLEY/SpoolDir by ramsley.shef.ac.uk (Mercury 1.48); 29 Jun 01 16:58:17 +0100 Received: from SpoolDir by RAMSLEY (Mercury 1.48); 29 Jun 01 16:58:15 +0100 From: "O.Nicolotti" To: Date: Fri, 29 Jun 2001 16:58:12 +0100 MIME-Version: 1.0 Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Subject: pre-fix notation Priority: normal X-mailer: Pegasus Mail for Win32 (v3.12a) Message-Id: Hy all, I need to evalute some expressions stated in pre-fix notation. So, basically I'm looking for some routine (possibly in C language) to evalute and calcuate expression in prefix order. thanks in advance, Orazio From chemistry-request@server.ccl.net Fri Jun 29 12:07:55 2001 Received: from serenity.mcc.ac.uk ([130.88.200.93]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f5TG7s508401 for ; Fri, 29 Jun 2001 12:07:54 -0400 Received: from fs1.pa.man.ac.uk ([130.88.19.100]) by serenity.mcc.ac.uk with esmtp (Exim 2.05 #6) id 15G0oD-000NrJ-00 for chemistry@ccl.net; Fri, 29 Jun 2001 17:07:53 +0100 Received: from UK-AC-MAN-PA-FS1/SpoolDir by fs1.pa.man.ac.uk (Mercury 1.44); 29 Jun 101 17:07:53 GMT Received: from SpoolDir by UK-AC-MAN-PA-FS1 (Mercury 1.43); 29 Jun 101 17:07:30 GMT From: "Dr Richard Bryce" To: chemistry@ccl.net Date: Fri, 29 Jun 2001 17:07:30 GMT MIME-Version: 1.0 Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Subject: AMBER parameter database Priority: normal X-mailer: Pegasus Mail for Windows (v3.12b) Message-ID: <4DA4BA5437@fs1.pa.man.ac.uk> I would like to announce to computational chemists using AMBER the creation of an AMBER parameter database service. I've already compiled a limited number of published AMBER parameters for some molecules and residues - including the cofactor, FMN and a nucleotide-sugar, GDP- mannose. These are available for users to download. The URL is pharmacy.man.ac.uk/amber In addition to OFF/PREP, FRCFLD/FRCMOD files, and information about the developers (name/website/etc.), a literature reference is also provided with the parameters to stress that these parameters should be used carefully. However, it is anticipated that the archived files will provide a useful starting point for other studies and parametrization of similar molecules. Only a very basic selection of molecules are currently contained by the database. For the service to be of most benefit, it would be really useful if groups who have developed parameters could submit these parameters to the database (by emailing me at r.a.bryce@man.ac.uk), providing a PREP or OFF file, FRCMOD or FRCFLD file, a literature reference and information about themselves. Examples of parameters that would be useful to add to the database include special residue types, such as anionic cysteine, or selenocysteine, unusual nucleic acids, organic compounds, drug-like molecules with functionality not already covered by the standard Cornell et al. parm9x.dat force field. I hope this service will be of use to people, and would appreciate your comments and suggestions. Richard ______________________________________________________ Richard A. Bryce School of Pharmacy and Pharmaceutical Sciences, University of Manchester, Manchester, M13 9PL, U.K. Tel:(+44) (0)161 275 8345 Fax: (+44) (0)161 275 2481 http://pharmacy.man.ac.uk/rab R.A.Bryce@man.ac.uk ______________________________________________________ From chemistry-request@server.ccl.net Fri Jun 29 11:13:20 2001 Received: from narnia3.rutgers.edu ([165.230.180.159]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f5TFDK506924 for ; Fri, 29 Jun 2001 11:13:20 -0400 Received: from eden.rutgers.edu (molly.envsci.rutgers.edu [165.230.5.148]) by narnia3.rutgers.edu (8.8.8/8.8.8) with ESMTP id LAA15160 for ; Fri, 29 Jun 2001 11:13:19 -0400 (EDT) Message-ID: <3B3C9CA1.45B63970@eden.rutgers.edu> Date: Fri, 29 Jun 2001 11:20:01 -0400 From: "Mary O'Connor" X-Mailer: Mozilla 4.08 [en] (Win98; I) MIME-Version: 1.0 To: chemistry@ccl.net Subject: Summary of answers to pKa question Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit I thank everyone who responded to me regarding the calculation of pKas > from thermodynamic constants: 1.)Simon Cross suggested using a Linear Interpolation energy algorithm > from MD simulations. 2.)Andrew Pudzianowski kindly sent me a copy of his poster from a recent ACS conference in which he explained his method for obtaining pKas from solvated and unsolvated structures in the Schrodinger program. 3.)Pierre Vitorge suggested calculating the delta G's of the species, but reminded me that solvent effects are very important, and suggested that MD simulations are best. However, he also suggested building a relative pKa scale using the calculated pKa minus a known pKa. These summaries are bruef (due to the length of the replies from my respondents), and I will be happy to give more details if requested. Thanks to everyone. Mary O'Connor Doctoral Candidate Rutgers University New Brunswick, NJ 08903 USA From chemistry-request@server.ccl.net Fri Jun 29 07:39:38 2001 Received: from web13207.mail.yahoo.com ([216.136.174.192]) by server.ccl.net (8.11.0/8.11.0) with SMTP id f5TBdb502061 for ; Fri, 29 Jun 2001 07:39:38 -0400 Message-ID: <20010629113937.60469.qmail@web13207.mail.yahoo.com> Received: from [65.6.48.45] by web13207.mail.yahoo.com; Fri, 29 Jun 2001 04:39:37 PDT Date: Fri, 29 Jun 2001 04:39:37 -0700 (PDT) From: mike smith Subject: Short-term certificate on drug design or bioinformatics To: ccl MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear everyone, Sorry to bother all of you again, if you may think this message would waste your time or make you feel bad... I really apologize... About three monthes ago, I post a summary on the CCL, the topic was: . (about March 28 this year) It has been a while since then, but as a graduate student of theoretical chemistry, I still got no any hope on job hunting in industry. The worse thing is that I can not even got a postdoc in bio-simulation or drug design or bioinformatics areas. I was just thought as "no such experience", by those faculty, as well as recruiters in the industry... What a graduate life!? However, I think I would still have a fight. With strong background in maths/physics/computer, as well as computational chemistry, I assume I could learn those stuff in a short time, but I would still be asked for "evdience of my experience", since I could not got publication in those areas... So here, I am posting one SOS message again. Please do help me if you could, I will be grateful in my whole life. How could you help me? (Definations: AREAS = computer aided drug design and/or simulation of protein and/or bioinformatics and/or cheminformatics ) SHORT-TERM: smaller or equal to 2 monthes (1)Certificate on the AREAS in SHORT-TERM(*****) (2)Suggestion/advice/tip on SHORT-TERM learning on the AREAS . (3)Cheap(<1000.00 US $) software on AREAS, easy to master in SHORT-TERM (4)Online lecture notes on AREAS (it would be best if it could be saved in a single file, also I can buy it from you if you think you have it but not online.) (5)sample of resume: if with it, a job in industry in the AREAS was got in the last two years. I promise I would never give it away to any other resource.(including CCL) (6)Tips on job hunting of MY special experience: long time theoretical chemistry + experience by short term learning(or certificate if there is) >> (those recruiters, please do some favor here !!!) ... ... Finally, thanks so much for your attention for this "stupid" long message, and I would appreciate any forthcoming input to my mailbox. If asked by more than three people for summary, I will do it, otherwise, only to those needed. ANY personal info will be deleted before sending out. Thanks again & God bless you all! Sincerely, Mike __________________________________________________ Do You Yahoo!? Get personalized email addresses from Yahoo! Mail http://personal.mail.yahoo.com/ From chemistry-request@server.ccl.net Fri Jun 29 15:18:55 2001 Received: from mailserv.wright.edu ([130.108.128.60]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f5TJIt512175 for ; Fri, 29 Jun 2001 15:18:55 -0400 Received: from CONVERSION-DAEMON.mailserv.wright.edu by mailserv.wright.edu (PMDF V6.0-24 #45557) id <0GFP00F01HNJLL@mailserv.wright.edu> for CHEMISTRY@ccl.net; Fri, 29 Jun 2001 15:18:55 -0400 (EDT) Received: from unconfigured (o137142.wright.edu [130.108.137.142]) by mailserv.wright.edu (PMDF V6.0-24 #45557) with SMTP id <0GFP00E14HNIWK@mailserv.wright.edu>; Fri, 29 Jun 2001 15:18:55 -0400 (EDT) Date: Fri, 29 Jun 2001 15:18:26 -0400 From: Kevin Gross Subject: Re: APT in CAS (or DFT) (G98) To: CCL Cc: =?iso-8859-1?Q?S=E9rgio_Emanuel_Galembeck?= Reply-to: Kevin Gross Message-id: <002801c100d0$45c63620$8e896c82@wright.edu> MIME-version: 1.0 X-MIMEOLE: Produced By Microsoft MimeOLE V5.50.4522.1200 X-Mailer: Microsoft Outlook Express 5.50.4522.1200 Content-type: text/plain; charset=iso-8859-1 Content-transfer-encoding: 8BIT X-Priority: 3 X-MSMail-priority: Normal References: <000901c09d16$bfe26320$97c26b8f@ligquim.ffclrp.usp.br> I didn't find any answers to the related question below in the ccl archive. I, too, would like to calculate GAPT charges using G98. Is it possible to get the atomic polar tensor printed out for each atom by using an IOp or reading the formatted checkpoint file? Note that I'm performing rather standard opt+freq calculations at the B3LYP/6-311G(d,p) level. I've already performed the opt+freq calculations for a number of cases, so I'm hoping the pertinent information is hidden in the checkpoint file somewhere. Thanks, Kevin Gross Graduate Student Wright State University Dayton, OH ----- Original Message ----- From: "Sérgio Emanuel Galembeck" To: Sent: Thursday, February 22, 2001 5:30 PM Subject: CCL:APT in CAS (G98) > Hello, > > I am trying to calculate GAPT charges using CAS in G98, but the program > does not print the Atomic Polar Tensor during frequency calculation. Does > anyone know how to print these values? > > Best regards, > > > Sergio > > ============================================================== > Sergio Emanuel Galembeck > Assistant Professor in Physical Chemistry > Laboratório de Modelagem Molecular > Departamento de Química > Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto > Universidade de São Paulo > Av Bandeirantes, 3900 > Ribeirão Preto, SP > Brasil > > phone: +55-16-602-37-65 > fax: +55-16-633-81-51 > e-mail: segalemb@usp.br > ============================================================== From chemistry-request@server.ccl.net Fri Jun 29 16:28:08 2001 Received: from chem.ufl.edu ([128.227.16.141]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f5TKS8513584 for ; Fri, 29 Jun 2001 16:28:08 -0400 Received: from chem.ufl.edu (chem.ufl.edu [128.227.16.141]) by chem.ufl.edu (8.9.1/8.9.1/map) with ESMTP id QAA00856 for ; Fri, 29 Jun 2001 16:28:08 -0400 (EDT) Date: Fri, 29 Jun 2001 16:28:07 -0400 (EDT) From: "Xiang(Simon) Wang" To: CHEMISTRY@ccl.net Subject: SUMMARY: MAXSHK in CHARMM Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers: I asked a question about SHAKE BONH within CHARMM several days ago. Thanks for all the answers I've got. My original question is: > > Dear CCLers: > > I met the following ERROR message when running SHAKE BONH within a > TIP3 droplet model: > > CHARMM> SHAKE BONH > SHKSET: *** ERROR *** NO. OF CONSTRAINTS 45091 IS LARGER THAN MAXSHK 45090 > *** LEVEL -2 WARNING *** BOMLEV IS -2 > > My version of Charmm is c25b2, compiled w/ large and FULL. According to the answers, I modified the default setup of SHKSET by reassigning MAXSHK number. Then I recompiled CHARMM after deleting the lib files at /lib/sgi/. The problem is fixed. Following are the answers I received. Thanks again. ------------------------------------------------------------------------ Rick Venable: Either of the quick fixes below should work. NOTE: MACH_TYPE is e.g. gnu sgi hpux etc. Quick Fix #1 (1) change value for MAXSHK in PARAMETER statment in source/fcm/dimens.fcm (2) delete any existing libs in lib/MACH_TYPE (3) rerun install.com Quick Fix #2 (1) edit pref.dat in build/MACH_TYPE, change LARGE to XLARGE (2) delete any existing libs in lib/MACH_TYPE (3) rerun install.com ------------------------------------------------------------------------ Dr. Rebecca Rone: If the RTF for the TIP3 is does not have all of the required terms it will cause this kind of error. Check on this. ------------------------------------------------------------------------ Guillaume Lamoureux: It is probably exactly what the error message says: 1. In file "source/fcm/dimens.fcm", change the value of the MAXSHK parameter to meet your needs. 2. Recompile. 3. It should work. ------------------------------------------------------------------------ Marcin Krol: The problem is that the number of shake constraints the program is able to handle is MAXSHK=3/4*SIZE (SIZE=no. of atoms and is 60120 in your case if you use LARGE version). That's why your CHARMM can handle 60120*0.75=45090 Go to ~/source/fcm/dimens.fcm and edit appropriate parameters (eg write MAXSHK=SIZE). Unfortunately you must then recompile your CHARMM. ------------------------------------------------------------------------ Dr Tru Huynh: You just need to recompile a bigger CHARMM version. 1)make a XLARGE version or 2)modify line 26 of source/fcm/dimens.fcm > from PARAMETER (LARGE=60120, MEDIUM=25140, SMALL=6120) to PARAMETER (LARGE=100000, MEDIUM=25140, SMALL=6120) ----- extract of dimens.fcm ---- CHARMM Element source/fcm/dimens.fcm 1.1 C C This common file contains all useful dimensioning information. C C----------------------------------------------------------------------- C Standard Size parameters C C XLARGE version - ~240,000 atoms C LARGE version - ~60,000 atoms C MEDIUM version - ~25,000 atoms C SMALL version - ~6,000 atoms C XSMALL version - ~2,000 atoms C REDUCE version - A special version for non-virtual memory machines. C There is an attempt to greatly limit static memory. C C The actual size varies by machine type. C It is listed in the header of the CHARMM output file. C INTEGER LARGE,MEDIUM,SMALL,REDUCE ##IF QUANTA PARAMETER (LARGE=60000, MEDIUM=30000, SMALL=15000) ##ELIF T3D PARAMETER (LARGE=30120, MEDIUM=20160, SMALL=6120) ##ELSE PARAMETER (LARGE=60120, MEDIUM=25140, SMALL=6120) ##ENDIF PARAMETER (REDUCE=15000) INTEGER SIZE ##IF XLARGE PARAMETER (SIZE=LARGE*4) ##ELIF LARGE PARAMETER (SIZE=LARGE) ##ELIF MEDIUM PARAMETER (SIZE=MEDIUM) ##ELIF REDUCE PARAMETER (SIZE=REDUCE) ##ELIF SMALL PARAMETER (SIZE=SMALL) ##ELIF XSMALL PARAMETER (SIZE=SMALL/3) ##ENDIF <...> C----------------------------------------------------------- C FROM: shake.fcm C C MAXSHK - The maximum number of SHAKE constraints. C INTEGER MAXSHK ##IF XSMALL PARAMETER (MAXSHK = 20) ##ELIF REDUCE PARAMETER (MAXSHK = 5120) ##ELSE PARAMETER (MAXSHK = SIZE*3/4) ##ENDIF C ----------------------------------------------------------------------- From chemistry-request@server.ccl.net Fri Jun 29 17:35:09 2001 Received: from mail.triadbiotechnology.com ([216.188.67.34]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f5TLZ8514700 for ; Fri, 29 Jun 2001 17:35:08 -0400 Message-ID: <8610B45178B0D4119B7C00A0C9F6329B0BD8FA@exchange.triad.com> From: Richard Kho To: "'chemistry@ccl.net'" Subject: Maximum Common Substructure (compiling Graph.tar) Date: Fri, 29 Jun 2001 14:35:06 -0700 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----_=_NextPart_001_01C100E3.5CF857C0" This message is in MIME format. Since your mail reader does not understand this format, some or all of this message may not be legible. ------_=_NextPart_001_01C100E3.5CF857C0 Content-Type: text/plain; charset="iso-8859-1" Dear Group, First off, thank you all in advance, and I've learned much from the CCL. I have been trying to compile various modules in the Graph.tar archive found under the software section of CCL (/sources/c/max_common_substructure). I was wondering if anyone has successfully compiled any modules in this Graph.tar file either in RH Linux or IRIX? Are there compile problems due to missing header files? Also, is anyone aware of other GNU or public domain programs/tools for performing maximum common substructure type of calculations on small molecules? Thank you very much. ################################################ # Richard Kho, Ph.D. # Postdoctoral Fellow # # Triad Therapeutics, Inc. (858) 457-0100 ext. 118 # 5820 Nancy Ridge Dr. Suite 200 fax (858) 457-7893 # San Diego, CA 92121 # rkho@triadtherapeutics.com # http://www.triadtherapeutics.com ################################################ ------_=_NextPart_001_01C100E3.5CF857C0 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Maximum Common Substructure (compiling Graph.tar)

Dear Group,

First off, thank you all in advance, = and I've learned much from the CCL.
I have been trying to compile various = modules in the Graph.tar archive
found under the software section of = CCL (/sources/c/max_common_substructure). 
I was wondering if anyone has = successfully compiled any modules in this Graph.tar
file either in RH Linux or = IRIX?  Are there compile problems due to missing header = files?

Also, is anyone aware of other GNU or = public domain programs/tools for
performing maximum common = substructure type of calculations on small molecules?
Thank you very much.

################################################
# Richard Kho, Ph.D.
# Postdoctoral = Fellow
#
# Triad Therapeutics, = Inc.           &n= bsp; (858) 457-0100 ext. 118
# 5820 Nancy Ridge Dr. Suite = 200        fax (858) 457-7893
# San Diego, CA = 92121         
# rkho@triadtherapeutics.com
# http://www.triadtherapeutics.com
################################################

------_=_NextPart_001_01C100E3.5CF857C0-- From chemistry-request@server.ccl.net Fri Jun 29 18:04:27 2001 Received: from mailer.psc.edu ([128.182.58.100]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f5TM4R515112 for ; Fri, 29 Jun 2001 18:04:27 -0400 Received: from pscuxc.psc.edu (unix.psc.edu [128.182.66.177]) by mailer.psc.edu (8.11.2/8.11.2/psc) with ESMTP id f5TM4Rc10211 for ; Fri, 29 Jun 2001 18:04:27 -0400 (EDT) Received: from localhost (wymore@localhost) by pscuxc.psc.edu (8.9.3/8.9.3/psc) with ESMTP id SAA02948 for ; Fri, 29 Jun 2001 18:04:27 -0400 (EDT) Date: Fri, 29 Jun 2001 18:04:27 -0400 (EDT) From: Troy Wymore To: Subject: PSC MOLECULAR DYNAMICS WORKSHOP (NAMD) Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII The following workshop will be hosted by the Pittsburgh Supercomputing Center. Note the approaching registration deadline: July 6, 2001. ****************************************** METHODS AND APPLICATIONS OF MOLECULAR DYNAMICS TO BIOPOLYMERS August 15 - 18, 2001- Registration dealine is July 6, 2001 PSC will host "Methods and Applications of Molecular Dynamics to Biopolymers." The 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 dynamics software. NAMD 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. A list of topics and other information is available at: http://www.psc.edu/biomed/training/workshops/2001/mamd/index.html ******************************************