From chemistry-request@server.ccl.net Mon Jan 1 19:33:27 2001 Received: from mail.etang.com (mail.etang.com [202.101.42.207] (may be forged)) by server.ccl.net (8.8.7/8.8.7) with ESMTP id TAA25959 for ; Mon, 1 Jan 2001 19:33:26 -0500 Received: from lizhenhua (unknown [202.109.98.131]) by mail.etang.com (Postfix) with SMTP id 86E951CD704D9 for ; Tue, 2 Jan 2001 08:40:01 +0800 (CST) Message-ID: <006901c07454$d6818060$de0b140a@lizhenhua> From: "Hairong Tang" To: "CCL" References: <003601c070c9$bd3a0ed0$de0b140a@lizhenhua> Subject: Summary: structure of Al2O3 Date: Tue, 2 Jan 2001 08:42:07 +0800 MIME-Version: 1.0 Content-Type: text/plain; charset="utf-8" Content-Transfer-Encoding: 8bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.00.2919.6700 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2919.6700 Dear listers, Happy new year! A couple of years ago, I send a message asking for structure of Al2O3. I do received three responding. ----- Original Message ----- From: "tang_hairong" To: "CCL" Sent: Thursday, December 28, 2000 8:28 PM Subject: CCL:structure of Al2O3 > Dear listers, > Does anyone know the structure of crystal Al2O3? I need the coordinate > to start a calculation. All responses will be appreciated, and I will > summarize them. > They are 1. From Norge Hi, The vector of the cell a 4.1416240704999998 -2.3911677720000002 0.0000000000000000 b 0.0000000000000000 4.7823355440000004 0.0000000000000000 c 0.0000000000000000 0.0000000000000000 13.0545661234000008 The data is after optimization in a periodic DFT calculation. Attatched xyz coodinate: 30 Al 0.00000000 0.00000000 4.59821676 Al 0.00000000 0.00000000 1.92906631 Al 0.00000000 0.00000000 8.45634937 Al 0.00000000 0.00000000 11.12549982 Al 2.76108271 0.00000000 8.94973880 Al 2.76108271 0.00000000 6.28058835 Al 2.76108271 0.00000000 12.80787141 Al 2.76108271 0.00000000 2.42245574 Al 1.38054136 2.39116777 0.24669472 Al 1.38054136 2.39116777 10.63211039 Al 1.38054136 2.39116777 4.10482733 Al 1.38054136 2.39116777 6.77397778 O 1.26746615 -0.73177192 3.26364153 O 0.00000000 1.46354384 3.26364153 O 2.87415792 1.65939585 3.26364153 O 2.87415792 -1.65939585 9.79092459 O 0.00000000 3.31879170 9.79092459 O 1.26746615 0.73177192 9.79092459 O 4.02854886 -0.73177192 7.61516357 O 2.76108271 1.46354384 7.61516357 O 1.49361657 -0.73177192 7.61516357 O 1.49361657 0.73177192 1.08788051 O 2.76108271 -1.46354384 1.08788051 O 4.02854886 0.73177192 1.08788051 O 2.64800751 1.65939585 11.96668561 O 1.38054136 3.85471162 11.96668561 O 0.11307521 1.65939585 11.96668561 O 0.11307521 3.12293969 5.43940255 O 1.38054136 0.92762393 5.43940255 O 2.64800751 3.12293969 5.43940255 2. From Daniel L. Bhering I suggest to look at J. Phys. Chem. B. 1998, 102, 6539-6548. The title is "Ab initio Study of the interaction of Water with Cluster Models of the Aluminum Terminated (0001) alfa-aluminum oxide Surface". The authors are J.M. Wittbrodt, W.L. Hase and H.B. Schlegel. 3. From sohail If U donot receive exact answer.Try this? get the demo version of hyperchem software freely available from their web site; it has various utilities to draw a structure ; it will also give u the coordinates;its simple. My own results on literature search show many works have been down. The website contains a description of various Al2O3 structure: http://www.aue.auc.dk/~stoltze/catal/book/manufac/support/alumina/alumina.ht m http://aml.arizona.edu/classes/mse222/1998/CORUNDUM/d5_1_s.gif (A nice picture) And several publications are listed below: 1. F. H. Streitz, J. W. Mintimire Energetics of aluminum vacancies in gamma-alumina Phys. Rev. B. 60(2) 773-777(1999) 2. W.S. Xia, H. L. Wan, Y. Chen Cluster model study on the surface interactions of gamma-alumina-supported metal oxides J. Mol. Cata. A Chem. 138, 185-195 (1999) 3. D. A. De Vito et. al. Theoretical investigation of the adsorption of methanol on the (110) surface of gamma-alumina J. Mol. Stru. Theochem 469, 7-14 (1999) 4. O. Maresca et. al. Quantum study of the active sites of the g-alumina surface: chemisorption and adsorption of water, hydrogen sulfide and carbon monoxide on aluminum and oxygen sites J. Mol. Stru. Theochem 505, 81-94 (2000) 5. Marıa Lujan Ferreira, Marıa Volpe A combined theoretical and experimental study of VO r g-Al O catalyst x 2 3 J. Mol. Cata. A Chem. 149, 33-42 (1999) There are many works have been done, sorry for the incompleteness of the data. Yours Hairong From chemistry-request@server.ccl.net Tue Jan 2 02:56:58 2001 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 CAA27466 for ; Tue, 2 Jan 2001 02:56:58 -0500 Received: from anti07 (193.6.133.59) by tigris.klte.hu (MX V5.1-A Vn6f) with SMTP; Tue, 2 Jan 2001 08:54:09 +0100 Message-ID: <003c01c07491$8139c260$3b8506c1@chem.klte.hu> From: "Tamas E. Gunda" To: "Asim Kumar Debnath" , References: <3A4CB44C.894DE05F@nybc.org> Subject: Re: CCL:file convertion Date: Tue, 2 Jan 2001 08:56:24 +0100 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-2" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.00.2615.200 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2615.200 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id CAA27467 Mol2Mol can do this type of conversion, i.e. multiple pdb files to multiple Sybyl mol2 or MDL sdf files. see: 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) 512 900/2472 fax: (+36-52) 512 914 e-mail: tamasgunda@tigris.klte.hu home-page: www.klte.hu/~gundat/gunda.htm ----- Original Message ----- > Hi! > I would greatly appreciate if someone can give me suggestions on how > to convert a pdb file [containing multiple small molecules that was > obtained from DOCK (UCSF) run] to a mult-mol2 or multi-sdf file. I would > also like to keep the mol-ID of each compound in those files. > Thank you in advance for your help and Happy New Year to all of you! > > Asim > > -- > > ======================================================================= > > *** > *** > **** Asim K. Debnath, Ph.D. > **** Lindsley F. Kimball Research Institute > **** *** The New York Blood Center > **** **** 310 E 67 Th Street > **** ** **** New York, NY 10021 > **** **** **** Tel. (212) 570-3373 > **** ** **** Fax. (212) 570-3299 > **************** E-mail: adebnath@nybc.org > ************** > > ======================================================================== > > > From chemistry-request@server.ccl.net Tue Jan 2 06:29:28 2001 Received: from cioccolata.issecc.fi.cnr.it (cioccolata.issecc.fi.cnr.it [149.139.10.2]) by server.ccl.net (8.8.7/8.8.7) with SMTP id GAA28383 for ; Tue, 2 Jan 2001 06:26:56 -0500 Received: from ugo.issecc.fi.cnr.it by cioccolata.issecc.fi.cnr.it; (5.65v3.2/1.1.8.2/17Sep96-0948AM) id AA27449; Tue, 2 Jan 2001 12:24:54 +0100 Message-Id: <4.3.0.20010102121419.00b70530@service2.area.fi.cnr.it> X-Sender: ienco@service2.area.fi.cnr.it X-Mailer: QUALCOMM Windows Eudora Version 4.3 Date: Tue, 02 Jan 2001 12:25:16 +0100 To: chemistry@ccl.net From: "A. Ienco" Subject: g98 on AMD Athlon Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii"; format=flowed Dear CCLs: Is there someone who has experience on compiling and running g98 under Athlon running Linux RedHat 7.0 ? Thanks in advance Andrea Ienco From chemistry-request@server.ccl.net Tue Jan 2 01:39:27 2001 Received: from vytautas.vdu.lt (mail@vytautas.vdu.lt [193.219.38.33]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id BAA27212 for ; Tue, 2 Jan 2001 01:39:03 -0500 Received: from vaidila.vdu.lt ([193.219.38.52] ident=root) by vytautas.vdu.lt with esmtp for CHEMISTRY@ccl.net id 14DL5r-0006Bf-00; Tue, 02 Jan 2001 08:38:47 +0200 Received: from vaidila.vdu.lt (vejas.vdu.lt [193.219.38.82]) by vaidila.vdu.lt (8.9.3/8.9.3) with ESMTP id IAA25163 for ; Tue, 2 Jan 2001 08:38:47 +0200 (GMT) Message-ID: <3A50DC53.65BEB8BD@vaidila.vdu.lt> Date: Mon, 01 Jan 2001 20:36:52 +0100 From: "art'" X-Mailer: Mozilla 4.7 [en] (Win98; I) X-Accept-Language: en MIME-Version: 1.0 CC: CHEMISTRY@ccl.net Subject: CCL: hidration effect in docking ??? References: <157A51F55AAAD3119CD70008C7B1629D63856C@lvlxch01.unitedcatalysts.com> Content-Type: text/plain; charset=koi8-r Content-Transfer-Encoding: 7bit Hi, CCL'ers, Wish you successful and happy 2001 year ! Have anyone came across the docking of anionic substrates ? Actually, I am using AutoDock 3.0 and tried to examine the docking of aromatic polycyclic carboxyl compounds to some peroxidase. I have docked the compound in anionic-like state without polar hydrogen (H) on -COO group. I have got results, that -COO group is oriented toward heme. BUT i know that -COO(-) is strongly hydrated in water solution and that energies very high. So, it should stay in solvent. I manually eliminated strong anionic charge on -COO(-) group, but the picture did not changed. The question: is any possibility to introduce the hydration effect to docking ? best regards to all Arturas Z. From chemistry-request@server.ccl.net Tue Jan 2 03:08:22 2001 Received: from web9605.mail.yahoo.com (web9605.mail.yahoo.com [216.136.129.184]) by server.ccl.net (8.8.7/8.8.7) with SMTP id DAA27542 for ; Tue, 2 Jan 2001 03:08:21 -0500 Message-ID: <20010102080814.49975.qmail@web9605.mail.yahoo.com> Received: from [161.142.4.9] by web9605.mail.yahoo.com; Tue, 02 Jan 2001 00:08:14 PST Date: Tue, 2 Jan 2001 00:08:14 -0800 (PST) From: sohail qamar Subject: NADH & AMBER To: chemistry@ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hello! Is there any database of heteroatoms typically NADH available in AMBER PREP FORMAT. I am getting problems in assigning parameters to a model of NADH using AMBER.Any suggestion? Thanks. with best wishes, sohail. university sains malaysia. __________________________________________________ Do You Yahoo!? Yahoo! Photos - Share your holiday photos online! http://photos.yahoo.com/ From chemistry-request@server.ccl.net Tue Jan 2 07:26:34 2001 Received: from mf004.infoweb.ne.jp (mf004.infoweb.ne.jp [210.131.99.14]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id HAA29515 for ; Tue, 2 Jan 2001 07:26:32 -0500 Received: from [192.168.1.55] by mf004.infoweb.ne.jp (8.9.3+3.2W/3.7W-10/13/99) with ESMTP id VAA09539; Tue, 2 Jan 2001 21:25:54 +0900 Mime-Version: 1.0 X-Sender: fwip5390@mb.infoweb.ne.jp (Unverified) X-Mailer: Macintosh Eudora Version 4.3.2-J Message-Id: In-Reply-To: <4.3.0.20010102121419.00b70530@service2.area.fi.cnr.it> References: <4.3.0.20010102121419.00b70530@service2.area.fi.cnr.it> Date: Tue, 2 Jan 2001 21:26:25 +0900 To: "A. Ienco" , chemistry@ccl.net From: Narushi Goto Subject: Re: CCL:g98 on AMD Athlon Content-Type: text/plain; charset="us-ascii" ; format="flowed" Hi Andrea, I had a chance to compile G98 under Athlon 1GHz running RedHat 7.0. There was no error and running very fast. I use f77 compiler from PGI. Regards, Narushi Goto At 12:25 PM +0100 01.1.2, A. Ienco wrote: >Dear CCLs: > >Is there someone who has experience on compiling and running g98 under >Athlon running Linux RedHat 7.0 ? > >Thanks in advance > >Andrea Ienco > > >-= 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 -- *************************************************************** Narushi Goto, PhD Director, Computational Chemistry Division Best Systems Inc. 2-1-6 Sengen Tsukuba-city Ibaraki 305-0047, Japan Tel: 81-298-60-7080 Fax: 81-298-60-7081 Mobile: 81-90-9369-0860, 81-90-9643-7735 E-mail: mailto:goto@bestsystems.co.jp URL: http://www.bestsystems.co.jp *************************************************************** From chemistry-request@server.ccl.net Tue Jan 2 10:41:34 2001 Received: from mail.nucleus.com (mail.nucleus.com [207.34.93.23]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA30192 for ; Tue, 2 Jan 2001 10:41:33 -0500 Received: from www2.nucleus.com (unverified [207.34.93.245]) by mail.nucleus.com (Vircom SMTPRS 4.5.185) with ESMTP id for ; Tue, 2 Jan 2001 08:41:21 -0700 Date: Tue, 2 Jan 2001 08:41:45 -0700 (MST) From: Tom Hennessy To: chemistry@ccl.net Subject: iron/pyridoxal/picolinic acid/cancer Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII I am hoping you may look at the following articles and give me your opinion as to whether picolinic acid is related to these chelators? Tom Subject: pyridoxal/iron chelate Br J Haematol 1979 Nov;43(3):443-9 Effective iron chelation following oral administration of an isoniazid-pyridoxal hydrazone. Hoy T, Humphrys J, Jacobs A, Williams A, Ponka P When isoniazid and pyridoxal are mixed in equimolar quantities a hydrazone is formed which is able to complex with iron. The oral administration of this compound to rats in single doses of 25--100 mg/kg leads to an increase in faecal iron excretion up to 8 times the normal level. In tissue culture the compound is able to remove iron from Chang cells. The results suggest that this compound may be of potential value for the oral therapy of iron overload. PMID: 497121, UI: 80042903 _________________________________________________________________ Subject: pyridoxal/iron chelate Blood 1998 Jun 1;91(11):4368-72 Biliary iron excretion in rats following treatment with analogs of pyridoxal isonicotinoyl hydrazone. Blaha K, Cikrt M, Nerudova J, Ponka HF Centre of Industrial Hygiene and Occupational Diseases, National Institute of Public Health, Prague, Czech Republic. Iron overload is a major life-threatening complication of thalassemia major and other iron-loading anemias treated by regular blood transfusions. Although the clinical manifestations of iron overload may be prevented by desferrioxamine, the only iron-chelating drug in routine clinical use, this treatment requires subcutaneous infusion of desferrioxamine for 12 hours each day. New orally effective iron chelators are urgently needed, and pyridoxal isonicotinoyl hydrazone (PIH), which was first recognized as an effective iron chelator in vitro and subsequently in vivo, shows promise for the treatment of iron overload. More recently, over 40 analogs of PIH were synthesized, and some of them proved to be very potent in mobilizing 59Fe in vitro from 59Fe-labeled cells. In this study, we show that PIH analogs such as pyridoxal benzoyl hydrazone, pyridoxal p-methoxybenzoyl hydrazone (PMBH), pyridoxal m-fluorobenzoyl hydrazone (PFBH), and pyridoxal-2-thiophenecarboxyl hydrazone, compounds previously shown to mobilize iron from cells in vitro, are also effective in vivo. All of these chelators significantly enhanced biliary excretion of iron (measured by atomic absorption spectrophotometry) following their intraperitoneal (IP) and/or oral administration to rats. The most effective was PFBH, which increased iron concentration in the bile about 150-fold, as compared with basal biliary iron concentration, within 1 hour following a single IP dose of 0.2 mmol/kg body weight. In contrast, desferrioxamine increased the biliary iron concentration only 20-fold to 30-fold under the same conditions. Moreover, while control rats excreted approximately 0.8 microg Fe in 2 hours, treatment with PFBH, PMBH, and desferrioxamine resulted in cumulative excretions of 87, 59, and 22 microg Fe, respectively, in the same period of time. Interestingly, PMBH was also quite effective following gastric administration, resulting in a 6-hour cumulative value of 34 mg Fe. These compounds are nontoxic and are inexpensive and easy to make. Their further evaluation as candidate drugs for the treatment of iron overload is warranted. PMID: 9596686, UI: 98261465 _________________________________________________________________ Subject: pyridoxal/iron chelate Blood 1997 Apr 15;89(8):3025-38 The potential of iron chelators of the pyridoxal isonicotinoyl hydrazone class as effective antiproliferative agents II: the mechanism of action of ligands derived from salicylaldehyde benzoyl hydrazone and 2-hydroxy-1-naphthylaldehyde benzoyl hydrazone. Richardson DR, Milnes K Lady Davis Institute for Medical Research of the Sir Mortimer B. Davis-Jewish General Hospital, Montreal, Quebec, Canada. We have recently screened 36 analogues of the lipophilic iron (Fe) chelator, pyridoxal isonicotinoyl hydrazone (PIH), for their antiproliferative effect (Richardson et al, Blood 86:4295, 1995). Of these compounds, 1 chelator derived from salicylaldehyde benzoyl hydrazone (206) and 4 ligands derived from 2-hydroxy-1-naphthylaldehyde benzoyl hydrazone (308, 309, 311, and 315) showed pronounced antiproliferative activity, being far more effective than desferrioxamine (DFO). The present study was designed to investigate in detail the mechanism of action of these PIH analogues in a variety of neoplastic cell lines. This investigation showed that the analogues were far more active than DFO at inhibiting cellular proliferation and 3H-thymidine, 3H-leucine, and 3H-uridine incorporation. Additional experiments showed that, in contrast to DFO, the 5 analogues were potent at preventing 59Fe uptake from transferrin (Tf) and increasing 59Fe release from cells at concentrations as low as 10 micromol/L. Examination of the distribution of 59Fe in neoplastic cells using native polyacrylamide gel electrophoresis (PAGE)/59Fe-autoradiography showed that most of the 59Fe taken up from Tf was incorporated into ferritin, although 3 other previously unrecognized components (bands A, B, and C) were also identified. Band C comigrated with 59Fe-citrate and was chelated on incubation of neuroblastoma cells with DFO, PIH, or the PIH analogues, with this compartment being the main intracellular target of these ligands. Further work showed that the effects of the chelators at inducing characteristics consistent with apoptosis or necrosis were cell line-specific, and while DFO increased the percentage of cells in the G0/G1 phases in all cell types, the effect of analogue 311 on the cell cycle was variable depending on the cell line. This study provides further evidence for the potential use of these Fe chelators as anticancer agents. PMID: 9108424, UI: 97262010 _________________________________________________________________ Subject: picolinic/iron/cancer J Natl Cancer Inst 1982 Jan;68(1):123-6 Antitumor activity of picolinic acid in CBA/J mice. Leuthauser SW, Oberley LW, Oberley TD The growth of a solid tumor induced by im implantation of Ehrlich ascites tumor cells in inbred CBA/J mice was retarded by treatment with an iron chelator, picolinic acid (PLA). Survival of the mice was also significantly increased after PLA treatment. However, the iron chelator deferoxamine had no such effects; tumor growth was slightly enhanced, and survival was decreased. PMID: 6948122, UI: 82101866 _________________________________________________________________ From chemistry-request@server.ccl.net Tue Jan 2 12:24:41 2001 Received: from web10903.mail.yahoo.com (web10903.mail.yahoo.com [216.136.131.39]) by server.ccl.net (8.8.7/8.8.7) with SMTP id MAA30814 for ; Tue, 2 Jan 2001 12:24:41 -0500 Message-ID: <20010102172427.72728.qmail@web10903.mail.yahoo.com> Received: from [169.237.38.110] by web10903.mail.yahoo.com; Tue, 02 Jan 2001 09:24:27 PST Date: Tue, 2 Jan 2001 09:24:27 -0800 (PST) From: "Dr. Nitin Sapre" Subject: Help for CASPT2 To: CHEMISTRY@ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hi All I am doing some ground state energy calculations for hydrogen peroxide using gaussian 98 I also want to carry out CASPT2 level calculations. I would like to know the key words to be used for CASPT2 calculations using Gaussin98. I do not have MOLCAs. Is there any other method available pl. let me know. Thanking you in anticipation With Best Regards and A Happy New Year Nitin Sapre ===== Dr. Nitin S. Sapre, Ph.D.,PGDCA Reader(Organic Chemistry) Institute of Chemical Sciences, DAVV, 3/6 MANORAMAGANJ,INDORE (MP), India Presently Post Doc. Res. Fellow, Department of Chemistry, University of California Davis, DAVIS CA 95616, NSSapre@yahoo.com Ph. (530) 753 9428 (R) (530) 752 8278 (O), 530 752 8995(FAX) __________________________________________________ Do You Yahoo!? Yahoo! Photos - Share your holiday photos online! http://photos.yahoo.com/ From chemistry-request@server.ccl.net Tue Jan 2 14:42:45 2001 Received: from ns2.carb.nist.gov (ns2.carb.nist.gov [129.6.112.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id OAA31388 for ; Tue, 2 Jan 2001 14:42:45 -0500 Received: from umbi.umd.edu (hatter.carb.nist.gov [129.6.113.76]) by ns2.carb.nist.gov (8.9.3/8.9.3) with ESMTP id OAA04160 for ; Tue, 2 Jan 2001 14:42:45 -0500 Message-ID: <3A522F58.EE4DB1E5@umbi.umd.edu> Date: Tue, 02 Jan 2001 14:43:20 -0500 From: "Michael K. Gilson" X-Mailer: Mozilla 4.72 [en] (WinNT; U) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: Methods for identifying resonance structures? Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear Colleagues, Are there any algorithms for identifying the various resonance forms of molecules, given one resonance form as a starter? For example, given O // H-C \ O(-) identify the alternate form. This is for a cheminformatics application, so quantum calculations probably would not be the way to go. Thanks in advance, Mike From chemistry-request@server.ccl.net Tue Jan 2 17:53:56 2001 Received: from markov.chem.rochester.edu (markov.chem.rochester.edu [128.151.176.16]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id RAA32032 for ; Tue, 2 Jan 2001 17:53:56 -0500 Received: (from serg@localhost) by markov.chem.rochester.edu (8.10.1/8.10.1) id f03MrrU06495; Tue, 3 Jan 2001 17:53:53 -0500 (EST) Date: Tue, 3 Jan 2001 17:53:53 -0500 (EST) From: Sergei Tretiak To: CCL Subject: Crystal structure and XYZ coordinates Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Netters: Suppose I have cell parameters and would like to build a piece of crystal and save Cartesian coordinates of atoms that will be inside of sphere (ellipsoid, cube, etc.) with given radius. What software (free or commercial) could do that? (Easy to use, options, good visualization capability would be preferences). Thanks in advance for a kind consideration of this request. Have a great 2001! Best regards, Sergei .-----------------------------------------------------------------------. |\ / \ | Sergei Tretiak | / \ /| |.\/...\|.......................................................|/...\/.| | Theoretical Division | Voice: (505) 667-8351 | | Mail stop B262 | Fax: (505) 665-4063 | | Los Alamos National Lab | E-mail: serg@markov.chem.rochester.edu | | Los Alamos, NM 87545 | serg@wigner.chem.rochester.edu | | Homepage: http://markov.chem.rochester.edu/serg/welcome.html | |_______________________________________________________________________|