From chemistry-request@server.ccl.net Fri Jan 14 00:26:49 2000 Received: from cosmos.cosm.sc.edu (cosmos.cosm.sc.edu [129.252.40.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id AAA08324 for ; Fri, 14 Jan 2000 00:26:48 -0500 Received: (from jorge@localhost) by cosmos.cosm.sc.edu (8.9.3/8.9.3) id XAA22009; Thu, 13 Jan 2000 23:22:01 -0500 (EST) Date: Thu, 13 Jan 2000 23:22:01 -0500 (EST) From: Jorge Seminario Message-Id: <200001140422.XAA22009@cosmos.cosm.sc.edu> To: CHEMISTRY@ccl.net Subject: Biocomputing Cc: jorge@mail.chem.sc.edu Dear CCLers, I am organizing a symposium on Biocomputing (DNA computing computing and the like) and I would like to get some feedback about possible speakers. Please let me know to my e-mail address below if you are interested or if you would like to suggest a speaker. SIncerely Jorge Seminario ================================= 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@mail.chem.sc.edu web page: http://www.cosm.sc.edu/~jorgemgr ========================================== -------------------------------------------- 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@psc.sc.edu jorge@cosmos.cosm.sc.edu -------------------------------------------- From chemistry-request@server.ccl.net Fri Jan 14 06:24:43 2000 Received: from mailhub1.shef.ac.uk (mailhub1.shef.ac.uk [143.167.1.9]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id GAA09667 for ; Fri, 14 Jan 2000 06:24:42 -0500 Received: from ramsley.shef.ac.uk ([143.167.103.254]) by mailhub1.shef.ac.uk with esmtp (Exim 3.02 #2) id 1293q6-00021p-00 for Chemistry@ccl.net; Fri, 14 Jan 2000 10:20:18 +0000 Received: from RAMSLEY/SpoolDir by ramsley.shef.ac.uk (Mercury 1.46); 14 Jan 00 10:20:20 +0000 Received: from SpoolDir by RAMSLEY (Mercury 1.46); 14 Jan 00 10:20:18 +0000 From: "Nick Rhodes" To: Chemistry@ccl.net Date: Fri, 14 Jan 2000 10:20:13 -0000 MIME-Version: 1.0 Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Subject: Re: CCL:Simple program for editing protein structure X-Confirm-Reading-To: "Nick Rhodes" X-pmrqc: 1 Priority: normal X-mailer: Pegasus Mail for Win32 (v3.12a) Message-Id: Hi Bjoern, Take a look at the Swiss PDB viewer: http://www.expasy.ch/spdbv/mainpage.html It does most of the things I want and seems pretty robust, I use it under NT but there's an IRIX version - and it's free! Description (taken from the site): Swiss-PdbViewer is an application that provides a user friendly interface allowing to analyse several proteins at the same time. The proteins can be superimposed in order to deduce structural alignments and compare their active sites or any other relevant parts. Amino acid mutations, H-bonds, angles and distances between atoms are easy to obtain thanks to the intuitive graphic and menu interface. Moreover, Swiss-PdbViewer is tightly linked to Swiss-Model, an automated homology modelling server running in the Geneva Glaxo Welcome Experimental Research. Working with these two programs greatly reduces the amount of work necessary to generate models, as it is possible to thread a protein primary sequence onto a 3D template and get an immediate feedback of how well the threaded protein will be accepted by the reference structure before submitting a request to build missing loops and refine sidechain packing. Swiss-PdbViewer can also read electron density maps, and provides various tools to build into the density. In addition, various modelling tools are integrated and command files for popular energy minimisation packages can be generated. Finally, as a special bonus, POV-Ray scenes can be generated from the current view in order to make stunning ray-traced quality images. An example can be found here. good luck Nick ***************************************************************** Nick Rhodes, Chemical Information Systems Research Group, Department of Information Studies, University of Sheffield, Regent Court, 211 Portobello Street, Sheffield, South Yorkshire, S1 4DP, United Kingdom. From chemistry-request@server.ccl.net Fri Jan 14 07:46:54 2000 Received: from mail1.manquehue.net (mail1.manquehue.net [216.72.16.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id HAA10842 for ; Fri, 14 Jan 2000 07:46:53 -0500 Received: from carlos (tc1-344.manquehue.net [216.72.18.87]) by mail1.manquehue.net (8.9.3/8.9.3) with ESMTP id IAA04528 for ; Fri, 14 Jan 2000 08:40:26 -0300 Message-Id: <200001141140.IAA04528@mail1.manquehue.net> From: "Carlos Robles V. " To: "=?ISO-8859-1?Q?Lista_de_Qu=EDmica?=" Subject: Bond lenght ! Date: Sun, 14 Jan 1996 08:38:15 -0600 X-MSMail-Priority: Normal X-Priority: 3 X-Mailer: Microsoft Internet Mail 4.70.1155 MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Hi everybody! I would like to know how can I know the bond lenght between atoms, torsion angle, etc. I think I can to do from mm3.prm (on parameter file of TINKER) but I don't know what means every column in that file. Is ther another source of information for my request? I want to draw in the space (xyz coordinates) and I need to know the values for the bond lenght (for example: Which is the lenght of bond between one atom of C and one atom of O, simple bond)? I know that it's important another parameters also, wich are those? Where can I obtain this parameters and how can I to interpret it ? Thank you so much , Carlos Robles V. From chemistry-request@server.ccl.net Thu Jan 13 21:45:30 2000 Received: from mail.ceniai.inf.cu (ceniai.net.cu [169.158.128.142]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id VAA07661 for ; Thu, 13 Jan 2000 21:45:27 -0500 Received: from uucp.ceniai.inf.cu ([169.158.128.157]) by mail.ceniai.inf.cu (8.9.3/8.9.3) with ESMTP id UAA24519 for ; Thu, 13 Jan 2000 20:37:28 GMT Received: from ffuh.ff.oc.uh.cu (uucp@localhost) by uucp.ceniai.inf.cu (8.9.3/8.9.3) with UUCP id UAA72455 for server.ccl.net!chemistry; Thu, 13 Jan 2000 20:40:31 GMT Received: from nffuh.ff.oc.uh.cu (root@nffuh.ff.oc.uh.cu [192.168.14.134]) by ffuh.ff.oc.uh.cu (8.8.7/8.8.7/JP) with ESMTP id MAA07268 for ; Thu, 13 Jan 2000 12:18:31 -0500 Received: from imreuh.imre.oc.uh.cu (root@imreuh.imre.oc.uh.cu [192.168.58.1]) by nffuh.ff.oc.uh.cu (8.8.7/8.8.7/JP) with ESMTP id RAA00477 for ; Thu, 13 Jan 2000 17:25:01 -0500 Received: from jcllopiz.imre.oc.uh.cu (jcllopiz.imre.oc.uh.cu [192.168.33.20]) by imreuh.imre.oc.uh.cu (8.9.3/8.9.3/JP) with SMTP id RAA18744; Thu, 13 Jan 2000 17:16:55 -0500 Message-Id: <200001132216.RAA18744@imreuh.imre.oc.uh.cu> Comments: Authenticated sender is From: "=?ISO-8859-1?Q?Julio_C._Ll=F3piz?=" To: server.ccl.net!chemistry@ffuh.ff.oc.uh.cu Date: Thu, 13 Jan 2000 17:16:36 +0000 MIME-Version: 1.0 Content-type: text/plain; charset=ISO-8859-1 Subject: Cp(T)........... CC: imre.oc.uh.cu!omaida@ffuh.ff.oc.uh.cu X-Confirm-Reading-To: "=?ISO-8859-1?Q?Julio_C._Ll=F3piz?=" X-pmrqc: 1 Priority: normal X-mailer: Pegasus Mail for Win32 (v2.54) Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from Quoted-printable to 8bit by server.ccl.net id VAA07662 Hi netters: I need the Cp(T), Delta H, Delta S formation functions for Ba(HCOsub3)sub2 and "carbonic acid" (both in ac. solution). Thanks in advance. Julio Julio César Llópiz Yurell IMRE, UH Zapata y G, Habana 10400, CUBA Tel (537) 781182 Fax (537) 334247 From chemistry-request@server.ccl.net Fri Jan 14 04:39:14 2000 Received: from judy.ic.ac.uk (judy.ic.ac.uk [155.198.5.28]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id EAA09306 for ; Fri, 14 Jan 2000 04:39:14 -0500 Received: from juliet.ic.ac.uk ([155.198.5.4]) by judy.ic.ac.uk with esmtp (Exim 2.12 #1) id 1292C3-0005Ix-00 for CHEMISTRY@ccl.net; Fri, 14 Jan 2000 08:34:51 +0000 Received: from origin.ch.ic.ac.uk ([155.198.224.252] helo=chcmga.ch.ic.ac.uk) by juliet.ic.ac.uk with esmtp (Exim 2.12 #1) id 1292Bx-0003Zt-00 for CHEMISTRY@ccl.net; Fri, 14 Jan 2000 08:34:45 +0000 Received: from rzepa.ch.ic.ac.uk ([155.198.224.86]) by chcmga.ch.ic.ac.uk with esmtp (Exim 2.02 #1) id 1292C2-003DXR-00; Fri, 14 Jan 2000 08:34:50 +0000 Mime-Version: 1.0 X-Sender: rzepa@argon.ch.ic.ac.uk Message-Id: In-Reply-To: References: Date: Fri, 14 Jan 2000 08:28:34 +0000 To: CHEMISTRY@ccl.net From: "Rzepa, Henry" Subject: Re: CCL:Simple program for editing protein structure Content-Type: text/plain; charset="us-ascii" >One of the more useful simple tools I've found for this is a custom >version of Rasmol, from the UC Berkely Chem. Dept.; there are MacOS and >Wintel versions of executable programs. The URL is: > > http://mc2.CChem.Berkeley.EDU/Rasmol/ > >The major changes vs. the standard Rasmol are: > >- ability to load more than one molecule >- ability to rotate torsions and change conformations The above relates to RasMol V2.5 and 2.6b I think one should also point out that the "un-enhanced" RasMol (I suppose the "official" version) has reached Version 2.7.1, and can be found at http://www.bernstein-plus-sons.com/software/rasmol/ It, inter alia, supports mmCIF as well as the older PDB formats. Henry Rzepa. +44 (0)20 7594 5774 (Office) +44 (0)20 7594 5804 (Fax) Dept. Chemistry, Imperial College, London, SW7 2AY, UK. http://www.ch.ic.ac.uk/rzepa/ From chemistry-request@server.ccl.net Fri Jan 14 06:14:58 2000 Received: from mailhost.univ-orleans.fr (root@dns.univ-orleans.fr [194.167.30.130]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id GAA09620 for ; Fri, 14 Jan 2000 06:14:55 -0500 Received: from univ-orleans.fr (IDENT:postdoc@gremi73.univ-orleans.fr [193.49.77.73]) by mailhost.univ-orleans.fr (8.9.3/jtpda-5.3.1) with ESMTP id LAA28016 for ; Fri, 14 Jan 2000 11:10:27 +0100 Sender: postdoc@univ-orleans.fr Message-ID: <387EF667.FC0E1600@univ-orleans.fr> Date: Fri, 14 Jan 2000 11:11:51 +0100 From: Xiangyun GUO X-Mailer: Mozilla 4.61 [en] (X11; I; Linux 2.2.12-20 i686) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: Si-N bond length Content-Type: text/plain; charset=gb2312 Content-Transfer-Encoding: 7bit Dear Sir I am studying the deposition of silicon nitride ( Si3N4) by MD method. Could anyone tell me the interatomic distance of Si-N in silicon nitride ? Other bond data about Si3N4 are also welcome. Please reply to : Xiangyun.Guo@univ-orleans.fr Thank you in advance. With Best Regards Xiangyun GUO From chemistry-request@server.ccl.net Fri Jan 14 11:02:26 2000 Received: from arnold.chem.uoa.gr (arnold.chem.uoa.gr [195.134.76.50]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA11756 for ; Fri, 14 Jan 2000 11:02:24 -0500 Received: from localhost (jkerk@localhost) by arnold.chem.uoa.gr (8.8.8/8.8.8) with SMTP id QAA20357 for ; Fri, 14 Jan 2000 16:56:32 +0200 (EET) Date: Fri, 14 Jan 2000 16:56:31 +0200 (EET) From: John Kerkines To: chemistry@ccl.net Subject: Re: CCL:Strongest bond in chemistry? Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII My reply to Giju: Regarding single bonds, the bond in HF is about 138 kcal/mol. The C-H bond in acetylene is about 140 kcal/mol, a little bit higher. Now, regarding multiple bonds, the triple bonds in N2 and CO must be the strongest, i.e. about 240 and 250 kcal/mol respectively. John Kerkines Ph.D. Student Athens, Greece From chemistry-request@server.ccl.net Fri Jan 14 12:22:23 2000 Received: from sheridan.dina.kvl.dk (sheridan.dina.kvl.dk [130.225.40.227]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA12153 for ; Fri, 14 Jan 2000 12:22:23 -0500 Received: from ssx2.dina.kvl.dk (ssx2.dina.kvl.dk [130.225.40.231]) by sheridan.dina.kvl.dk (8.9.3/8.9.3/Debian/GNU) with ESMTP id RAA18018; Fri, 14 Jan 2000 17:16:45 +0100 Received: from localhost (antony@localhost) by ssx2.dina.kvl.dk (8.8.8+Sun/8.8.8) with SMTP id RAA17630; Fri, 14 Jan 2000 17:17:47 +0100 (MET) X-Authentication-Warning: ssx2.dina.kvl.dk: antony owned process doing -bs Date: Fri, 14 Jan 2000 17:17:46 +0100 (MET) From: Jens Antony X-Sender: antony@ssx2 To: CHEMISTRY@ccl.net cc: lasse@lhe.dina.kvl.dk, Lars Olsen Subject: Unused basis function in g98? Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL! Comparing the HF energies of Gaussian98 with Gaussian94, DALTON, and MOLCAS we observe a difference of about 0.01 a.u. with Gaussian94, DALTON, and MOLCAS having the same lower energy. We see this for the Cd ion and for cadmium containing molecules. We use the Gen keyword to invoke Kelloe and Sadlej's contracted basis for Cd (input below). Looking into the output with Pop=Full we find that Gaussian98 apparently does not use basis function no. 4 of s-type (part of density matrix below). It occurs for revisions A5 and A7 on both LINUX and SGI machines. Is this a bug in g98 and if so when does it occur? Thanks for your help. Sincerely, Jens Antony Phone: +45 35 282304 The Agricultural University Fax: +45 35 282350 Department of Mathematics and Physics Email: antony@dina.kvl.dk Thorvaldsensvej 40, DK-1871 Frederiksberg C, Denmark ----Input file---- # RHF/Gen SCF=Tight Pop=Full Cd(2+), contracted basis set of Kelloe and Sadlej. 2 1 Cd Cd 0 S 12 1.00 0.26966473E+07 0.730732856596E-04 0.39716818E+06 0.586111122275E-03 0.87165314E+05 0.327460158752E-02 0.23333882E+05 0.148409819624E-01 0.71327509E+04 0.559387681944E-01 0.24263210E+04 0.167181849290E+00 0.90602687E+03 0.351326203876E+00 0.36744488E+03 0.396088822294E+00 0.15964308E+03 0.151260809786E+00 0.64314338E+02 0.770121628963E-02 0.29090498E+02 -0.329872108705E-03 0.10383109E+02 0.442936274846E-04 S 12 1.00 0.26966473E+07 -0.235289795691E-04 0.39716818E+06 -0.189518227083E-03 0.87165314E+05 -0.105600953726E-02 0.23333882E+05 -0.485720292215E-02 0.71327509E+04 -0.186383053168E-01 0.24263210E+04 -0.603975582105E-01 0.90602687E+03 -0.148516527385E+00 0.36744488E+03 -0.247376041367E+00 0.15964308E+03 -0.745082369845E-01 0.64314338E+02 0.545881710767E+00 0.29090498E+02 0.560877305158E+00 0.10383109E+02 0.777870638928E-01 S 12 1.00 0.26966473E+07 0.102647414037E-04 0.39716818E+06 0.824357557411E-04 0.87165314E+05 0.461436857404E-03 0.23333882E+05 0.211360226578E-02 0.71327509E+04 0.819325458923E-02 0.24263210E+04 0.265892310549E-01 0.90602687E+03 0.678580053691E-01 0.36744488E+03 0.116937516057E+00 0.15964308E+03 0.442607484747E-01 0.64314338E+02 -0.414861712118E+00 0.29090498E+02 -0.566116110017E+00 0.10383109E+02 0.579764716516E+00 S 12 1.00 0.26966473E+07 -0.433151010814E-05 0.39716818E+06 -0.348411891038E-04 0.87165314E+05 -0.194612306912E-03 0.23333882E+05 -0.894076851367E-03 0.71327509E+04 -0.345657689891E-02 0.24263210E+04 -0.112883161576E-01 0.90602687E+03 -0.287749040029E-01 0.36744488E+03 -0.506894810558E-01 0.15964308E+03 -0.185387284584E-01 0.64314338E+02 0.191594425263E+00 0.29090498E+02 0.299139965036E+00 0.10383109E+02 -0.444927327927E+00 S 1 1.00 0.51857168E+01 0.100000000000E+01 S 1 1.00 0.17235995E+01 0.100000000000E+01 S 1 1.00 0.74367230E+00 0.100000000000E+01 S 1 1.00 0.32086800E+00 0.100000000000E+01 S 1 1.00 0.11726350E+00 0.100000000000E+01 S 1 1.00 0.42439500E-01 0.100000000000E+01 S 1 1.00 0.15360000E-01 0.100000000000E+01 P 9 1.00 0.18879856E+05 0.352056537461E-03 0.45781388E+04 0.296779833535E-02 0.14846041E+04 0.167402281640E-01 0.56323368E+03 0.626626464120E-01 0.34065261E+03 0.381805732719E-01 0.19501957E+03 0.235740567245E+00 0.84455826E+02 0.434542114596E+00 0.37130829E+02 0.336302173262E+00 0.14452454E+02 0.579846174931E-01 P 9 1.00 0.18879856E+05 0.162559580808E-03 0.45781388E+04 0.132051649367E-02 0.14846041E+04 0.787530556181E-02 0.56323368E+03 0.279775620170E-01 0.34065261E+03 0.226943296951E-01 0.19501957E+03 0.112163336051E+00 0.84455826E+02 0.246877046881E+00 0.37130829E+02 0.917250735751E-01 0.14452454E+02 -0.517705353797E+00 P 9 1.00 0.18879856E+05 0.642288278956E-04 0.45781388E+04 0.537917303232E-03 0.14846041E+04 0.311194435438E-02 0.56323368E+03 0.117363062868E-01 0.34065261E+03 0.804164054103E-02 0.19501957E+03 0.474681008867E-01 0.84455826E+02 0.100139319972E+00 0.37130829E+02 0.352881373448E-01 0.14452454E+02 -0.319716907453E+00 P 1 1.00 0.62890997E+01 0.100000000000E+01 P 1 1.00 0.20519356E+01 0.100000000000E+01 P 1 1.00 0.74386970E+00 0.100000000000E+01 P 1 1.00 0.11726350E+00 0.100000000000E+01 P 1 1.00 0.42439500E-01 0.100000000000E+01 P 1 1.00 0.15360000E-01 0.100000000000E+01 D 6 1.00 0.57877186E+03 -0.395919065661E-02 0.16731679E+03 -0.356613533181E-01 0.59938384E+02 -0.164630942248E+00 0.23520380E+02 -0.406205599609E+00 0.94516036E+01 -0.475099878411E+00 0.36396557E+01 -0.153299795527E+00 D 6 1.00 0.57877186E+03 -0.135724351179E-02 0.16731679E+03 -0.122402873171E-01 0.59938384E+02 -0.578853510528E-01 0.23520380E+02 -0.141738707556E+00 0.94516036E+01 -0.138268004472E+00 0.36396557E+01 0.224173848705E+00 D 1 1.00 0.13373112E+01 0.100000000000E+01 D 1 1.00 0.4185349E+00 0.100000000000E+01 D 1 1.00 0.1309880E+00 0.100000000000E+01 F 2 1.00 0.3639656E+01 0.116442000000E+00 0.1337311E+01 0.505667000000E+00 F 2 1.00 0.4185350E+00 0.597537000000E+00 0.1309880E+00 0.112968000000E+00 **** ----g98---- SCF Done: E(RHF) = -5464.24520496 A.U. after 9 cycles DENSITY MATRIX. 1 2 3 4 5 1 1 Cd 1S 2.00090 2 2S 0.00699 2.08740 3 3S 0.01613 0.12412 0.93376 4 4S 0.00000 0.00000 0.00000 0.00000 5 5S 0.03384 0.22472 1.42425 0.00000 2.32099 6 6S -0.03418 -0.25085 -0.54407 0.00000 -1.22141 7 7S -0.02451 -0.19657 -0.46267 0.00000 -0.96491 8 8S -0.00146 -0.00689 -0.01779 0.00000 -0.04572 9 9S 0.00001 -0.00179 -0.00322 0.00000 -0.00366 10 10S -0.00001 0.00072 0.00124 0.00000 0.00128 11 11S 0.00000 -0.00020 -0.00034 0.00000 -0.00033 ----g94---- SCF Done: E(RHF) = -5464.25163145 A.U. after 9 cycles DENSITY MATRIX. 1 2 3 4 5 1 1 Cd 1S 2.00004 2 2S 0.00004 2.03214 3 3S 0.00006 -0.00326 0.63819 4 4S 0.00003 -0.00311 -0.00545 0.17567 5 5S -0.00012 -0.03521 0.81477 -0.44894 2.15325 6 6S 0.00005 0.01125 0.07088 0.45920 -1.06705 7 7S -0.00006 -0.00960 -0.02462 0.37064 -0.96359 8 8S 0.00003 0.00452 0.00917 0.00532 -0.00197 9 9S -0.00001 -0.00198 -0.00377 0.00730 -0.02306 10 10S 0.00000 0.00086 0.00160 -0.00325 0.01016 11 11S 0.00000 -0.00025 -0.00046 0.00095 -0.00298 From chemistry-request@server.ccl.net Fri Jan 14 11:39:27 2000 Received: from ice.lanl.gov (ice.lanl.gov [128.165.22.6]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA11933 for ; Fri, 14 Jan 2000 11:39:27 -0500 Received: from localhost (localhost [[UNIX: localhost]]) by ice.lanl.gov (8.9.3/8.9.3) id IAA15781; Fri, 14 Jan 2000 08:34:59 -0700 From: Matt Challacombe Reply-To: MChalla@T12.LANL.Gov Organization: Group T-12, Theoretical Chemistry and Molecular Physics To: CHEMISTRY@ccl.net Date: Fri, 14 Jan 2000 08:29:24 -0700 X-Mailer: KMail [version 1.0.28] Content-Type: text/plain Cc: comp-fortran-90@mailbase.ac.uk, beowulf@beowulf.org, extreme-linux@acl.lanl.gov MIME-Version: 1.0 Message-Id: <00011408345902.15572@ice> Content-Transfer-Encoding: 8bit Hi, Anyone who has been successfull compiling the HDF4.1r3 libraries for Alpha LINUX, I'd very much appreciate an account of how you did it. Thanks, Matt +-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ + Matt Challacombe, Ph.D. http://www.t12.lanl.gov/~mchalla/ + + Los Alamos National Laboratory email: mchalla@t12.lanl.gov + + Theoretical Division vmail: (505) 698-4112 + + Group T-12, Mail Stop B268 phone: (505) 665-5905 + + Los Alamos, New Mexico 87545 fax: (505) 665-3909 + + + + "The secret to mountain biking is pretty simple. The slower you go + + the more likely it is you'll crash." -- Julie Furtado + +-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ From chemistry-request@server.ccl.net Fri Jan 14 13:08:25 2000 Received: from motgate2.mot.com (motgate2.mot.com [136.182.1.10]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id NAA12496 for ; Fri, 14 Jan 2000 13:08:25 -0500 Received: [from mothost.mot.com (mothost.mot.com [129.188.137.101]) by motgate2.mot.com (VWALL-IN-motgate2 2.0) with ESMTP id KAA29713 for ; Fri, 14 Jan 2000 10:03:57 -0700 (MST)] Received: [from msgphx4.sps.mot.com (msgphx4.sps.mot.com [216.11.52.4]) by mothost.mot.com (MOT-mothost 2.0) with ESMTP id KAA22644 for ; Fri, 14 Jan 2000 10:03:55 -0700 (MST)] Received: from email.mot.com ([223.189.20.185]) by msgphx4.sps.mot.com (Netscape Messaging Server 3.61) with ESMTP id AAA2B7C; Fri, 14 Jan 2000 10:00:23 -0700 Sender: korkin@mothost.mot.com Message-ID: <387F5564.228494A9@email.mot.com> Date: Fri, 14 Jan 2000 08:57:08 -0800 From: "Anatoli Korkin (r40757)" Organization: Motorola Semiconductor Products Sector X-Mailer: Mozilla 4.7C-SGI [en] (X11; I; IRIX64 6.5 IP30) X-Accept-Language: en MIME-Version: 1.0 To: Xiangyun GUO , CCL Subject: Re: CCL:Si-N bond length References: <387EF667.FC0E1600@univ-orleans.fr> Content-Type: multipart/alternative; boundary="------------4E2AFF0A55036AEE484F3218" X-Motorola-Sent-Wireless: 1 --------------4E2AFF0A55036AEE484F3218 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear Xiangyun GUO. SiN bond lengths are 1.73 and 1.71 in beta-Si3N4 and 1.83, 1.77, 1.74 and 1.64 angstroms in alpha-Si3N4. You could find these data easy doing the literature search. There are a lot of crystal x-ray diffraction studies on it. You can look over our recent paper on CVD modeling on Si3N4 deposition in J. Electrochem.Soc. 146 (1999) 4203 (also for references). We are interested in Si3N4 modeling. I would appreciate if you keep me informed somehow on results of your work (reprints, preprints, etc.) Best regards, Anatoli Xiangyun GUO wrote: > Dear Sir > > I am studying the deposition of silicon nitride ( Si3N4) > by MD method. Could anyone tell me the interatomic > distance of Si-N in silicon nitride ? Other bond data about > Si3N4 are also welcome. > Please reply to : > Xiangyun.Guo@univ-orleans.fr > Thank you in advance. > > With Best Regards > > Xiangyun GUO > > -= 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 -- ****************************************************************** Anatoli A. Korkin, Ph.D Advanced Systems Research Lab Computational Chemist Semiconductor Products Sector Motorola Inc., MD M360 Tel: (480) 655-3171 2200 W. Broadway Road Fax: (480) 655-5013 Mesa AZ 85202 E.mail: r40757@email.mot.com ******************************************************************* --------------4E2AFF0A55036AEE484F3218 Content-Type: text/html; charset=us-ascii Content-Transfer-Encoding: 7bit Dear  Xiangyun GUO.

SiN bond lengths are 1.73 and 1.71 in beta-Si3N4 and 1.83, 1.77, 1.74
and 1.64 angstroms in alpha-Si3N4. You could find these data easy doing the
literature search. There are  a lot of crystal x-ray diffraction studies on it.
You can look over our recent paper on CVD modeling on  Si3N4 deposition in
J. Electrochem.Soc. 146 (1999) 4203 (also for references).

We are interested in Si3N4 modeling. I would appreciate if you keep me informed
somehow on results of your work (reprints, preprints, etc.)

Best regards,

Anatoli
 

Xiangyun GUO wrote:

Dear  Sir

I am studying the deposition of silicon nitride ( Si3N4)
by MD method.   Could anyone tell me the interatomic
distance of Si-N in silicon nitride ? Other bond data about
Si3N4  are also welcome.
Please reply to :
         Xiangyun.Guo@univ-orleans.fr
Thank you in advance.

With Best Regards

Xiangyun GUO

-= 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

-- 
******************************************************************

Anatoli A. Korkin, Ph.D         Advanced Systems Research Lab
Computational Chemist           Semiconductor Products Sector

Motorola Inc., MD M360          Tel:    (480) 655-3171
2200 W. Broadway Road           Fax:    (480) 655-5013
Mesa AZ 85202                   E.mail: r40757@email.mot.com
                                        
*******************************************************************
  --------------4E2AFF0A55036AEE484F3218-- From chemistry-request@server.ccl.net Fri Jan 14 13:31:40 2000 Received: from mailhost.msi.com (fire.msi.com [146.202.0.242]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id NAA12597 for ; Fri, 14 Jan 2000 13:31:39 -0500 Received: (from daemon@localhost) by mailhost.msi.com (980427.SGI.8.8.8/970903.SGI.AUTOCF) id JAA09298; Fri, 14 Jan 2000 09:26:48 -0800 (PST) Received: from unknown(146.202.7.238) by mailhost.msi.com via smap (V2.0) id xma009289; Fri, 14 Jan 00 09:26:19 -0800 Message-Id: <4.2.0.58.20000114092431.00acfdc0@146.202.6.218> X-Sender: nxt@146.202.6.218 X-Mailer: QUALCOMM Windows Eudora Pro Version 4.2.0.58 Date: Fri, 14 Jan 2000 09:26:22 -0800 To: Stefan Fau , chemistry@ccl.net From: Noppawan Tanpipat Subject: Re: CCL:Summary - software for periodic systems Hi, Actually the multiple k-points capability has already been implemented in the new version of DMol3 (v4.2). At 10:43 PM 1/13/00 -0500, Stefan Fau wrote: >* DMOL3, in MSI's Cerius 2, too. > Uses GGA-DFT on atom centered basis sets. A molecular DFT program that > can also work with periodic boundary conditions. Is restricted to one > k-point, can not optimize cell parameters. > Noppawan +++++++++++++++++++++++++++++ Noppawan Tanpipat, Ph.D. Product Manager, Quantum Chemistry Molecular Simulations Inc. 9685 Scranton Road San Diego, CA 92121 USA Tel: (858) 799-5332 Fax: (858) 458-0136 Email: nxt@msi.com Web: http://www.msi.com