From hyzhang@carb.nist.gov Wed Jan 21 11:16:43 1998 Received: from tabasco.carb.nist.gov for hyzhang@carb.nist.gov by www.ccl.net (8.8.3/950822.1) id KAA15434; Wed, 21 Jan 1998 10:48:58 -0500 (EST) Received: from localhost (hyzhang@localhost) by tabasco.carb.nist.gov (8.7.5/8.7.3) with SMTP id KAA14025 for ; Wed, 21 Jan 1998 10:49:08 -0500 (EST) X-Authentication-Warning: tabasco.carb.nist.gov: hyzhang owned process doing -bs Date: Wed, 21 Jan 1998 10:49:08 -0500 (EST) From: Hongyu Zhang cc: CHEMISTRY@www.ccl.net Subject: neural network freeware In-Reply-To: <719D7972C359D111958D008048E15C0D010708@akcomba.oci.uni-heidelberg.de> Message-ID: Dear CCL'ers, It's too late to complain the flourishing of the internet now. I want to test one of my simple ideas on protein structure prediction using a neural network, and I searched yahoo for some freeware on neural networks. I've got a bunch of them, eg., in http://www.emsl.pnl.gov:2080/proj/neuron/neural/systems/shareware.html Now my problem is to decide which piece of bread is my flavor among so many choices. I want it incomplex and well structured for programming convenience. Could someone recommand your good experience to me before I start to taste them one by one in this internet market? Thanks in advance ! --Hongyu --------------------------------------------------------------------- Hongyu Zhang, Ph.D. | Tel: (301) 738-6117 (w) ^/..\^ CARB, University of Maryland | (301) 987-0179 (h) -m( 00 )m- 9600 Gudelsky Drive | Fax: (301) 738-6255 Rockville, Maryland 20850 | Email: hyzhang@carb.nist.gov URL: http://indigo5.carb.nist.gov/~hyzhang --------------------------------------------------------------------- From jesusmc@scripps.edu Thu Jan 22 04:16:40 1998 Received: from relay1.scripps.edu for jesusmc@scripps.edu by www.ccl.net (8.8.3/950822.1) id DAA21589; Thu, 22 Jan 1998 03:52:59 -0500 (EST) Received: from struct.scripps.edu (struct.scripps.edu [137.131.108.51]) by relay1.scripps.edu (8.8.8/TSRI-1.9rn) with ESMTP id AAA18825; Thu, 22 Jan 1998 00:52:42 -0800 (PST) Received: (from jesusmc@localhost) by struct.scripps.edu (8.8.5/TSRI-1.4) id AAA15240; Thu, 22 Jan 1998 00:52:40 -0800 (PST) Date: Thu, 22 Jan 1998 00:52:40 -0800 (PST) From: Jesus Castagnetto Message-Id: <199801220852.AAA15240@struct.scripps.edu> To: chemistry@www.ccl.net, k3lz@unb.ca Subject: Re: CCL:EPS files from IsisDraw If you are using a Windows machine, and you already have the IsisDraw sketch, when you print, select to print to a file (something similar can be done in a Mac), and assuming that your printer driver is for a postscript printer, you will obtain the file you need. If you do not have a postscript printer, you can still install the driver and use it to generate4 the file, check your manual for more details. Hope this helps. ===== Jesus M. Castagnetto - jesusmc@scripps.edu TSRI, Dept. of Molecular Biology |"Activation Energy: The useful 10550 N. Torrey Pines Rd. MBP326 | quantity of energy available La Jolla, CA 92037 | in one cup of coffee." Phone: 619-784-8582 Fax: 619-784-2289 E-Paper: http://www.ch.ic.ac.uk/ectoc/echet96/papers/003/ Lab: http://www.scripps.edu/pub/dem-web/metallo/ From peon@medchem.dfh.dk Thu Jan 22 04:27:59 1998 Received: from danpost.uni-c.dk for peon@medchem.dfh.dk by www.ccl.net (8.8.3/950822.1) id EAA21664; Thu, 22 Jan 1998 04:06:18 -0500 (EST) Received: from medchem.dfh.dk (medchem.dfh.dk [130.225.177.15]) by danpost.uni-c.dk (8.8.7/8.6) with SMTP id KAA07373 for <@danpost.uni-c.dk:chemistry@www.ccl.net>; Thu, 22 Jan 1998 10:06:15 +0100 (MET) Received: from [130.225.177.59] (compmac2 [130.225.177.59]) by medchem.dfh.dk (950413.SGI.8.6.12/950213.SGI.AUTOCF) via ESMTP id LAA23430 for ; Thu, 22 Jan 1998 11:38:17 +0100 Message-Id: In-Reply-To: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Thu, 22 Jan 1998 07:59:56 +0100 To: chemistry@www.ccl.net From: Per-Ola Norrby Subject: Re: CCL:EPS files from IsisDraw Dear Robert, >Does anyone know of a free way of generating an Encapsulated PostScript >(.eps) file from IsisDraw (.skc or .tgf) drawing software? I know that >some journals accept IsisDraw files directly, but others prefer .eps. This >would be for a scale picture including several molecules. Thanks in >advance for any help! If you're working on a Mac, there is no problem. The recent versions of the standard LaserWriter-driver will let you save the output of ANY program in EPS format. Just choose the normal printout and set the destination to archive instead of printer (you should get access to several output formats). If you happen NOT to have a Mac available, sorry, I don't know... Regards, Per-Ola Norrby ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ * Per-Ola Norrby, Associate Professor * The Royal Danish School of Pharmacy, Dept. of Med. Chem. * Universitetsparken 2, DK 2100 Copenhagen, Denmark * tel. +45-35376777-506, +45-35370850 fax +45-35372209 * Internet: peon@medchem.dfh.dk, http://compchem.dfh.dk/ From qojskd@usc.es Thu Jan 22 05:16:40 1998 Received: from uscmail.usc.es for qojskd@usc.es by www.ccl.net (8.8.3/950822.1) id EAA21848; Thu, 22 Jan 1998 04:48:05 -0500 (EST) Received: from [193.144.74.64] (qojskd.usc.es [193.144.74.64]) by uscmail.usc.es (8.8.5/8.8.5) with SMTP id KAA00858 for ; Thu, 22 Jan 1998 10:44:58 +0100 (MET) Date: Thu, 22 Jan 1998 10:44:58 +0100 (MET) Message-Id: <199801220944.KAA00858@uscmail.usc.es> From: "F. Javier Sardina" To: CHEMISTRY@www.ccl.net Subject: NMR data processing software Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" X-Mailer: POPmail 2.3b5 Dear colleagues: The latest version of the freeware NMR data processing program MestRe-C (1.5 for Windows 95 and Windows NT) has just been released. MestRe-C 1.5 new features are: - Simulation of spectra. You provide chemical shifts and J's and MestRe-C calculates the corresponding spectrum. Interactive modification of spectral parameters can also be carried out. - A converter to import (and also export) data in the JCMAP-DX format has been implemented. - The peak picking commands now performs interpolation to provide more reliable values of chemical shifts. - Data can now be right or left shifted by any amount of points. - Data can now be correctly imported from the newest versions of XWIN-NMR. Plus the usual crop of bug corrections. MestRe-C 1.5 can be downloaded from the following anonymous ftp repositories: ftp://qobrue.usc.es/nmr/MestRe-C ftp.uniovi.es/pub/win95/nmr ftp.rediris.es/software/incoming/science/nmr/mestrec In a few days MestRe-C will also be available from: ftp://www.ccl.net/pub/chemistry/software/MS-WINDOWS95/MestRe-C Detailed infromation about MestRe-C is available at: http://qobrue.usc.es/jsgroup/MestRe-C/MestRe-C.html Happy NMR data processing F. Javier Sardina F. Javier Sardina Phone: 34-81-591085 Departamento de Quimica Organica 34-91-563100-Ext 14234 Universidad de Santiago de Compostela Fax: 34-81-595012 15706 Santiago de Compostela. SPAIN E-mail: qojskd@usc.es WWW page: http://qobrue.usc.es/jsgroup/js-eng.html From a283212@lrzpc10174.lrz-muenchen.de Thu Jan 22 12:16:58 1998 Received: from sunsrv5.lrz-muenchen.de for a283212@lrzpc10174.lrz-muenchen.de by www.ccl.net (8.8.3/950822.1) id LAA23207; Thu, 22 Jan 1998 11:23:29 -0500 (EST) Received: from lrzpc10174.lrz-muenchen.de by sunsrv5.lrz-muenchen.de; Thu, 22 Jan 98 17:23:11 +0100 Received: by lrzpc10174.lrz-muenchen.de (NX5.67e/NX3.0S) id AA00475; Thu, 22 Jan 98 17:23:09 +0100 Message-Id: <9801221623.AA00475@lrzpc10174.lrz-muenchen.de> Mime-Version: 1.0 (NeXT Mail 3.3 v118.2) Content-Type: multipart/alternative; boundary=NeXT-Mail-1533890708-4 Content-Transfer-Encoding: 7bit X-Image-Url: ftp://ftp.imo.physik.uni-muenchen.de/pub/Images/heller.tiff X-Face: #K8+M!=vK|\bQ[&P:z)d$Q:i(@36P1!7if~nI%OB\9I>;p5Vs<_YkU;].K(chZJ,k8X96t ]!d?;H/|Jc:Hr-hhbBow![@FkT0xNOVXK|TO%Jg@Xz X-Nextstep-Mailer: Mail 3.3 (Enhance 2.1) Received: by NeXT.Mailer (1.118.2) From: Helmut Heller Date: Thu, 22 Jan 98 17:23:06 +0100 To: root Subject: Re: RANToid:RFC: pdb ; perl ; cgi-bin ; a MD box initial state build question Cc: chemistry@www.ccl.net, heller@lrzpc10174.lrz-muenchen.de Reply-To: Helmut.Heller@lrz-muenchen.de References: X-Reply-Format: NeXT Mail preferred X-Url: http://www.lrz.de/~heller --NeXT-Mail-1533890708-4 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear Eugene, You wrote: > The only thing short of absolute bliss would be a salt script, which > mutates a provided number of waters into, say, Na+Cl- pairs. Easy in = perl, > again. While you are downloading EGO, also get a friend of it, namely Solvate = >from Helmut Grubm=FCller: http://www.mpibpc.gwdg.de/abteilungen/071/solvate.html It is much more advanced than my simple FORTRAN program AND it can place = ions around your protein/lipid of interest. And, after all, it works = nicely together with EGO :-) > Next step to be taken, is building a lipid bilayer from above lego = blocks > (Helmut used Quanta, which afair is not free). I was thinking about > writing tlate-x , tlate-y , and mirror-z , With the EGO distribution comes a nifty utility, pdbpatch, which was = written by Marcus Eichinger, and which does just that! Call it without = parameters to get a basic usage summary. In interactiv mode type help for = more info. > (Btw, those of you who are eying DIY DSP-fueled MD > systems, should definitely check out Helmut Heller's (1993) Ph.D. work > (which, afaik, is unfortunately only available in German), as it = contains > yummy details about doing MD on a 60-node 4 MByte/node DIY Inmos > Transputer box). Thank you very much for this great recommendation:-) While what you say = about the German part is undoubtedly true, we published, out of Helmut = Grubm=FCller's and my thesis, a paper in Molecular Simulation which is in = English and should be a bit more accessible: @ARTICLE{HELL90, author=3D{Helmut Heller and Helmut Grubm\"uller and Klaus Schulten}, title=3D{Molecular Dynamics Simulation on a Parallel Computer}, journal=3DMS, volume=3D5, year=3D1990, pages=3D{133--165}, reference=3D{Pub.\#~111} } > Unfortunately, these are neutral > lipids, while my work is supposed to be about polycation-induced (btw, > polyelectrolyte MD also many CCL search hits do not make) lateral > segregation. What to do? Well, my first idea was just cut off that pesky > choline tail of some lipids (for chaperoning sake, interdigitating them > with neutral ones), and compensate one of the negative charges with, = say, > Na+. I think this can be done with X-PLOR (which is, imho, quite an > intimidating package), RasMol, or a one-time (perl) script. What is your > personal preference? I prefer to do such things with X-PLOR and I have some scripts (e.g., = POPC2DPPC.inp) which I could put on my WWW pages (which, btw., have moved = (and so have I ;-) to a new location: http://www.lrz.de/~heller, new = email: heller@lrz.de) if there is some interest in them. Just let me know. I hope this helps a bit, later, Helmut P.S.: http://liposome.genebee.msu.su/cgi-bin/test did not work for me :-( --- Servus, Helmut (DH0MAD) ______________NeXT-mail = welcome_________________ FAX: +49-89-280-9460 "Knowledge must be gathered and cannot be = given" heller@lrz.de ZEN, one of BLAKES7 Phone: +49-89-289-28823 = ----------------------------------------------------------------------------= ------- Dr. Helmut Heller =20 Leibniz-Rechenzentrum (LRZ) =20 High Performance Computing Group Barer Str. 21, Zi S2515, 80333 Munich, GERMANY =20 --NeXT-Mail-1533890708-4 Content-Type: text/enriched; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear=20 Eugene , You wrote: > The only thing short of absolute bliss would be a salt script, which > mutates a provided number of waters into, say, Na+Cl- pairs. Easy in = perl, > again. While you are downloading EGO, also get a friend of it, namely Solvate = >from Helmut Grubm=FCller: http://www.mpibpc.gwdg.de/abteilungen/071/solvate.html It is much more advanced than my simple FORTRAN program AND it can place = ions around your protein/lipid of interest. And, after all, it works = nicely together with EGO :-) > Next step to be taken, is building a lipid bilayer from above lego = blocks > (Helmut used Quanta, which afair is not free). I was thinking about > writing tlate-x <, tlate-y <, and mirror-z <, With the EGO distribution comes a nifty utility, pdbpatch, which was = written by Marcus Eichinger, and which does just that! Call it without = parameters to get a basic usage summary. In interactiv mode type help for = more info. > (Btw, those of you who are eying DIY DSP-fueled MD > systems, should definitely check out Helmut Heller's (1993) Ph.D. work > (which, afaik, is unfortunately only available in German), as it = contains > yummy details about doing MD on a 60-node 4 MByte/node DIY Inmos > Transputer box). Thank you very much for this great recommendation:-) While what you say = about the German part is undoubtedly true, we published, out of Helmut = Grubm=FCller's and my thesis, a paper in=20 Molecular Simulation which is in English and should be a bit more accessible: @ARTICLEHELL90, author=3DHelmut Heller and Helmut Grubm"uller and Klaus Schulten, title=3DMolecular Dynamics Simulation on a Parallel Computer, journal=3DMS, volume=3D5, year=3D1990, pages=3D133--165, reference=3DPub.#~111 > Unfortunately, these are neutral > lipids, while my work is supposed to be about polycation-induced (btw, > polyelectrolyte MD also many CCL search hits do not make) lateral > segregation. What to do? Well, my first idea was just cut off that pesky > choline tail of some lipids (for chaperoning sake, interdigitating them > with neutral ones), and compensate one of the negative charges with, = say, > Na+. I think this can be done with X-PLOR (which is, imho, quite an > intimidating package), RasMol, or a one-time (perl) script. What is your > personal preference? I prefer to do such things with X-PLOR and I have some scripts (e.g., = POPC2DPPC.inp) which I could put on my WWW pages (which, btw., have moved = (and so have I ;-) to a new location: http://www.lrz.de/~heller, new = email: heller@lrz.de) if there is some interest in them. Just let me know. I hope this helps a bit, later, Helmut P.S.: http://liposome.genebee.msu.su/cgi-bin/test did not work for me :-( --- Servus, Helmut (DH0MAD) =20 ______________NeXT-mail welcome_________________ FAX: +49-89-280-9460 " Knowledge must be gathered and cannot be given " heller@lrz.de =20 ZEN, one of BLAKES7 Phone: +49-89-289-28823 =20 = ----------------------------------------------------------------------------= ------- Dr. Helmut Heller =20 Leibniz-Rechenzentrum (LRZ) =20 High Performance Computing Group Barer Str. 21, Zi S2515, 80333 Munich, GERMANY =20 --NeXT-Mail-1533890708-4-- From heacm@uno.edu Thu Jan 22 14:16:43 1998 Received: from kelvin.chem.uno.edu for heacm@uno.edu by www.ccl.net (8.8.3/950822.1) id NAA23997; Thu, 22 Jan 1998 13:52:50 -0500 (EST) Received: from slater (slater.chem.uno.edu [137.30.8.87]) by kelvin.chem.uno.edu (AIX4.2/UCB 8.7/8.7) with SMTP id MAA14320; Thu, 22 Jan 1998 12:50:24 -0600 (CST) Sender: heacm@kelvin.chem.uno.edu Message-ID: <34C794DE.167E@uno.edu> Date: Thu, 22 Jan 1998 12:50:06 -0600 From: Howard Alper Organization: University of New Orleans X-Mailer: Mozilla 3.0 (X11; U; AIX 1) MIME-Version: 1.0 To: CHEMISTRY@www.ccl.net CC: heacm@kelvin.chem.uno.edu Subject: Simulation of metals Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hello all, I am preparing to do molecular dynamics simulations of metals. I was wondering if anyone put there knows of any work that has been done for metals (and I mean essentially bulk metals, not metal ions that are part of a biomolecular complex) with either CHARMM or DISCOVER. I am specifically interested in copper and chromium. I realize that the many-body nature of interactions in metals makes their treatment within the pairwise-interaction assumption employed by CHARMM and DISCOVER unlikely, but if any of you know of any such work on metals with these programs - especially parameterization - please let me know. Of course I will summarize to the group. You can respond to the list, or to me directly at heacm@uno.edu . Of course I will summarize to the group. Thanks. Howard Alper From kotelyan@plmsc.psu.edu Thu Jan 22 17:16:46 1998 Received: from plmsc.psu.edu for kotelyan@plmsc.psu.edu by www.ccl.net (8.8.3/950822.1) id QAA24656; Thu, 22 Jan 1998 16:19:57 -0500 (EST) Received: (from kotelyan@localhost) by plmsc.psu.edu (8.8.2/8.8.2) id QAA17189; Thu, 22 Jan 1998 16:19:18 -0500 (EST) Date: Thu, 22 Jan 1998 16:19:17 -0500 (EST) From: Mike Kotelyanskii To: Howard Alper cc: CHEMISTRY@www.ccl.net, heacm@kelvin.chem.uno.edu Subject: Re: CCL:Simulation of metals In-Reply-To: <34C794DE.167E@uno.edu> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII There is plenty of simulations on bulk metals and precisely due to reason you've mentioned, doing it with DISACOVER or CHARMM is not a good idea IMHO. Metals usually have multi-bodu interactions and not very long-range interactions. I would try to write the MD code from the scratch. OIt's not that difficult you can actually start with examples from let's say Allen & Tildesley or othe rsimulations textbook and use codes given there as a starting point, all you would have to do is basically write your own force routine. As the interactions are not lon-ranged, using of neighbor lists or linked-cells will be very helpful. Hope this helps, Mike ------------------------------------------------------------------------------- Michael J. Kotelyanskii Phone (814) 863 43 81 Polymer Science Program FAX (814) 865 29 17 Department of Materials Science and Engineering kotelyan@plmsc.psu.edu Pennsylvania State University http://www.plmsc.psu.edu/~kotelyan University Park, PA 16802, USA -------------------------------------------------------------------------------- On Thu, 22 Jan 1998, Howard Alper wrote: > Hello all, > > I am preparing to do molecular dynamics simulations of metals. I > was wondering if anyone put there knows of any work that has been > done for metals (and I mean essentially bulk metals, not metal ions > that are part of a biomolecular complex) with either CHARMM or > DISCOVER. I am specifically interested in copper and chromium. I > realize that the many-body nature of interactions in metals makes > their treatment within the pairwise-interaction assumption employed > by CHARMM and DISCOVER unlikely, but if any of you know of any such > work on metals with these programs - especially parameterization - > please let me know. Of course I will summarize to the group. You > can respond to the list, or to me directly at heacm@uno.edu . Of > course I will summarize to the group. Thanks. > > Howard Alper > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: heacm@uno.edu > -- Original Sender From: Address: heacm@uno.edu > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > > From jorge@cosm.sc.edu Thu Jan 22 20:16:47 1998 Received: from cosmos.psc.sc.edu for jorge@cosm.sc.edu by www.ccl.net (8.8.3/950822.1) id TAA25318; Thu, 22 Jan 1998 19:22:49 -0500 (EST) Received: (from jorge@localhost) by cosmos.psc.sc.edu (8.8.8/8.8.8) id TAA27106; Thu, 22 Jan 1998 19:22:46 -0500 (EST) Date: Thu, 22 Jan 1998 19:22:46 -0500 (EST) From: Jorge Seminario Message-Id: <199801230022.TAA27106@cosmos.psc.sc.edu> To: CHEMISTRY@www.ccl.net Subject: Power in single molecules Cc: jorge@cosmos.psc.sc.edu Dear All, There is a class of experiments on nanotechnology that I would like to ask you for help in order to understand them better so I can have also a better way to interpret our ab initio calculations. The experiment consist of measurements of current-voltage (IV) on single molecules or even atoms. GoldLead----Molecule----GoldLead a DC voltage (V) is applied between the two leads and a current (I) circulates through the molecule. Assuming perfect contacts and perfect voltage source, the voltage drop in the molecule is also V and therefore the power dissipated in the molecule is P=VI (perhaps naively speaking). Several experiments report currents in the order of 1 uA (microamper) and voltages in the order of 1 volt. This implies that the power- supply is sending 1 uW (microwatt) of power to the Au-M-Au system which will be dissipated in the single molecule. This certainly means a huge amount of energy to be dissipated in the single molecule. The explanation given to me is that this energy will be transfered to the leads where is finally dissipated. This seems reasonable; however I would like to know your views. Other explanation that I got is that the product V*I does not make sense for mesoscopic systems; however I can not find a good justification. One more explanation is that the voltage drop is in the contacts only and practically zero in the molecule, so the power in the molecule is also close to zero. If you have any thoughts about this, another possibility, or any idea of what could be happening on the system above, I would be very interested to share your views whether through this media or to any of my coordinates below. Thanks so much in advance for your cooperation. Cordially Jorge -------------------------------------------- Jorge M. Seminario Department of Chemistry and Biochemistry University of South Carolina Columbia, South Carolina 29208 Tel: 803-777-9567 Fax: 803-777-9521 email: jorge@cosm.sc.edu -------------------------------------------- From rvenable@deimos.cber.nih.gov Thu Jan 22 23:16:47 1998 Received: from deimos.cber.nih.gov for rvenable@deimos.cber.nih.gov by www.ccl.net (8.8.3/950822.1) id WAA25834; Thu, 22 Jan 1998 22:38:22 -0500 (EST) Received: from localhost by deimos.cber.nih.gov with SMTP (1.37.109.14/16.2) id AA252480735; Thu, 25 Sep 1997 19:38:55 -0400 Date: Thu, 25 Sep 1997 19:38:55 -0400 (EDT) From: Rick Venable To: CHEMISTRY@www.ccl.net Subject: powder pattern calc (Summary) Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Here's the promised summary on calculating powder patterns from atomic coordinates: ----------------------------------------------------------------------- It may well be more complicated than you need, but you should certainly check out GSAS at http://strider.lansce.lanl.gov/mlnsc/gsas/ Not given out as source, but supplied for a number of platforms OpenVMS/VAX OpenVMS/Alpha SG Irix Ultrix HPUX DOS and computationally as solid as a rock ! Kenneth Shankland Rutherford Appleton Lab ----------------------------------------------------------------------- Look for George Sheldrick's program SHELXTL, there is a program within this package XPOW that does exactly what you want. EWA SKRZYPCZAK-JANKUN ----------------------------------------------------------------------- You might look at the following link to a programming suite maintained at the Daresbury synchrotron site in the UK (I haven't used this particular program but thir collections tend to be good and are free) http://www.dl.ac.uk/CCP/CCP14/ Another useful tool is a crystallography softeware search tool available at http://www.lmcp.jussieu.fr/cgi-bin/iucr_search.pl If you want to work with polymers etc then you might want to consider Rietveld type programs which allow you to build in crystallite size, preferred orientatron and other effects that you encounter with imperfectly crystalline materials. Dr. William T. Winter Phone: (315)470-6876 315 Baker Lab FAX: (315)470-6856 SUNY-ESF Internet: wtwinter@mailbox.syr.edu Syracuse, NY 13210-2786 URL http://www-chem.esf.edu ----------------------------------------------------------------------- Try Lazy Pulverix, of which you may obtain the Fortran source : ftp://ftp.ill.fr/pub/dif/lazy/lazy.FAQ Try also Powder Cell 1.8 for DOS ftp://ftp.fu-berlin.de/pub/pc/science/chemistry Rietveld softwares are not only able to refine structures, they may also prepare drawings of purely calculated patterns. For a list see : http://www.unige.ch/crystal/stxnews/riet/faq/progs/riet-pc.htm I recommend FULLPROF among other possibilities. Armel Le Bail , Laboratoire des Fluorures, CNRS UPRES-A 6010 Faculte des Sciences, Universite du Maine, F-72085 Le Mans Cedex 9, France ----------------------------------------------------------------------- -- Rick Venable =====\ |=| "Eschew Obfuscation" FDA/CBER Biophysics Lab |____/ |=| Bethesda, MD U.S.A. | \ / |=| ( Not an official statement or rvenable@deimos.cber.nih.gov | \ / |=| position of the FDA; for that, http://nmr1.cber.nih.gov/ \/ |=| see http://www.fda.gov )