From owner-chemistry@ccl.net Thu Aug 17 05:18:01 2006 From: "Jens Spanget-Larsen spanget++ruc.dk" To: CCL Subject: CCL:G: Gaussian freq. calc. output Message-Id: <-32400-060817051659-2634-ADPZSnZBydNLOQx1ls+izg**server.ccl.net> X-Original-From: Jens Spanget-Larsen Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Thu, 17 Aug 2006 11:16:48 +0200 MIME-Version: 1.0 Sent to CCL by: Jens Spanget-Larsen [spanget++ruc.dk] Dear Z. Rinkevicius, the "normal coordinates" printed by GAUSSIAN are the cartesian displacement vectors normalized to unit length. Jens >--< ------------------------------------------------------ JENS SPANGET-LARSEN Office: +45 4674 2710 Department of Chemistry Fax: +45 4674 3011 Roskilde University (RUC) Mobile: +45 2320 6246 P.O.Box 260 E-Mail: spanget-$-ruc.dk DK-4000 Roskilde, Denmark http://www.ruc.dk/~spanget ------------------------------------------------------ Z. Rinkevicius rinkevic**theochem.kth.se wrote: > Sent to CCL by: "Z. Rinkevicius" [rinkevic- -theochem.kth.se] > > Dear CCL users, > > I hope any one can clarify situation with Gaussian normal modes > printout. I suspect normal modes are printed in mass-weighted form i.e. bohrs*amu**(1/2), or i am wrong? > > Thanking in advance, > Dr. Z. Rinkevicius.> > > From owner-chemistry@ccl.net Thu Aug 17 08:29:01 2006 From: "sangeetha subramaniam srdshigella:+:gmail.com" To: CCL Subject: CCL: Flexx :Problem with MSS Message-Id: <-32401-060817012345-20102-+Lrp0oyYXtwpPJYt7zBNTA:-:server.ccl.net> X-Original-From: "sangeetha subramaniam" Date: Thu, 17 Aug 2006 01:23:44 -0400 Sent to CCL by: "sangeetha subramaniam" [srdshigella:gmail.com] Hi, Molecualr spreadsheet in FleXX doesn't seem to work out for large files.I doubt it may be due to file size.But can you please suggest the alternate way to analayse the results. I need to look for best ranking compounds. Thanks sangeetha -- From owner-chemistry@ccl.net Thu Aug 17 10:53:00 2006 From: "Noko Phala nokophala*_*aim.com" To: CCL Subject: CCL: Electron dynamics in solution Message-Id: <-32402-060817043026-32173-LtriY4+D5vnyEXHa/FnwCg%x%server.ccl.net> X-Original-From: "Noko Phala" Content-Language: i-default Content-Type: multipart/alternative; boundary="EPOC32-h'btjS302VcbzPlY8pD-DRM7VsRWfg5MstJ0FSK'MvZ3Wb3N" Date: Thu, 17 Aug 2006 10:29:43 +0200 MIME-Version: 1.0 Sent to CCL by: "Noko Phala" [nokophala**aim.com] --EPOC32-h'btjS302VcbzPlY8pD-DRM7VsRWfg5MstJ0FSK'MvZ3Wb3N Content-Type: text/plain; charset=UTF-8 Content-Disposition: inline Content-Transfer-Encoding: quoted-printable Hi, Does anyone know of published work that deal with the dynamics of an electro= n in solution,as well as its energy and how that relates to,say,the LUMO of=20= the solution? Regards, Noko --EPOC32-h'btjS302VcbzPlY8pD-DRM7VsRWfg5MstJ0FSK'MvZ3Wb3N Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: base64 PCFET0NUWVBFIEhUTUwgUFVCTElDICItLy9XM0MvL0RURCBIVE1MIDMuMiBGaW5hbC8vRU4i Pgo8SFRNTD4gCjxIRUFEPiAKPFRJVExFPkNvbnZlcnRlZCBmcm9tIFJpY2ggVGV4dDwvVElU TEU+CjxNRVRBIEhUVFAtRVFVSVY9IkNvbnRlbnQtVHlwZSIgQ09OVEVOVD0idGV4dC9odG1s OyBjaGFyc2V0PVVURi04Ij48TUVUQSBOQU1FPSJnZW5lcmF0b3IiIENPTlRFTlQ9InJ0Mmh0 bWwgY29udmVydGVyIj4KPC9IRUFEPiAKPEJPRFkgQkdDT0xPUj0iI2ZmZmZmZiIgVEVYVD0i IzAwMDAwMCI+CjxESVYgQUxJR049TEVGVD5IaSw8L0RJVj4gCjxESVYgQUxJR049TEVGVD5E b2VzIGFueW9uZSBrbm93IG9mIHB1Ymxpc2hlZCB3b3JrIHRoYXQgZGVhbCB3aXRoIHRoZSBk eW5hbWljcyBvZiBhbiBlbGVjdHJvbiBpbiBzb2x1dGlvbixhcyB3ZWxsIGFzIGl0cyBlbmVy Z3kgYW5kIGhvdyB0aGF0IHJlbGF0ZXMgdG8sc2F5LHRoZSBMVU1PIG9mIHRoZSBzb2x1dGlv bj88L0RJVj4gCjxESVYgQUxJR049TEVGVD5SZWdhcmRzLDwvRElWPiAKPERJViBBTElHTj1M RUZUPk5va288L0RJVj4gCjxESVYgQUxJR049TEVGVD4mbmJzcDs8L0RJVj48RElWIEFMSUdO PUxFRlQ+PC9ESVY+IAo8L0JPRFk+CjwvSFRNTD4gCg== --EPOC32-h'btjS302VcbzPlY8pD-DRM7VsRWfg5MstJ0FSK'MvZ3Wb3N-- From owner-chemistry@ccl.net Thu Aug 17 13:30:00 2006 From: "Kyle Beran beran_k : utpb.edu" To: CCL Subject: CCL: crystal data Message-Id: <-32403-060817125908-8701-HaamKafta64er9bmmaUKig:server.ccl.net> X-Original-From: "Kyle Beran" Content-Type: multipart/alternative; boundary="----=_NextPart_000_0070_01C6C1EF.8DEEF4B0" Date: Thu, 17 Aug 2006 11:23:24 -0500 MIME-Version: 1.0 Sent to CCL by: "Kyle Beran" [beran_k(a)utpb.edu] This is a multi-part message in MIME format. ------=_NextPart_000_0070_01C6C1EF.8DEEF4B0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Deal CCL'ers I have crystallographic data for two proteins cross-linked with one = another. I am looking for a software package (free or with cost) in = which I can input the crystal data of the linked proteins. I would also = like to be able to constrain the distance (at various residues) between = the two proteins. In its simplest form, I would like the software = package to produce a pictorial representation of the two linked = proteins. Optimization of the system is not of utmost importance at = this time. Thank you in advance for any and all suggestions/comments. Regards, Kyle Dr. Kyle A. Beran UTPB-Chemistry Odessa, TX 79762 PH: (432)552-2238 FAX: (432)552-2236 beran_k!A!utpb.edu ------=_NextPart_000_0070_01C6C1EF.8DEEF4B0 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
Deal CCL'ers
 
I have crystallographic data for two = proteins=20 cross-linked with one another.  I am looking for a software package = (free=20 or with cost) in which I can input the crystal data of the linked=20 proteins.  I would also like to be able to constrain the distance=20 (at various residues) between the two proteins.  In its = simplest form,=20 I would like the software package to produce a pictorial representation = of the=20 two linked proteins.  Optimization of the system is not of utmost=20 importance at this time.
 
Thank you in advance for any and all=20 suggestions/comments.
Regards,
Kyle
 
 
Dr. Kyle A. = Beran
UTPB-Chemistry
Odessa,=20 TX  79762
PH:  (432)552-2238
FAX:  = (432)552-2236
beran_k!A!utpb.edu
= ------=_NextPart_000_0070_01C6C1EF.8DEEF4B0-- From owner-chemistry@ccl.net Thu Aug 17 15:10:00 2006 From: "Alex A. Granovsky gran^_^classic.chem.msu.su" To: CCL Subject: CCL: PC GAMESS version 7.0.1 binaries are ready for download Message-Id: <-32404-060817150515-9793-Hgy/nodtYijSnfRONwBHdA#server.ccl.net> X-Original-From: "Alex A. Granovsky" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="koi8-r" Date: Thu, 17 Aug 2006 21:45:02 +0400 MIME-Version: 1.0 Sent to CCL by: "Alex A. Granovsky" [gran]*[classic.chem.msu.su] Dear PC GAMESS users! The PC GAMESS v. 7.0 binaries at ISU download site were updated today to version 7.0.1 (build # 3970) to include better support of Intel Core 2 processors, improved performance, some new features, and minor bugfixes. I would recommend all users to upgrade to the updated binaries. As the first and second passwords are exactly the same as for the initial PC GAMESS v. 7.0 release binaries, registered users do not need to register again. Best regards, Alex Granovsky