From chemistry-request@server.ccl.net Fri Jan 21 00:59:08 2000 Received: from smtp.csc.fi (pobox5.csc.fi [193.166.0.99]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id AAA18993 for ; Fri, 21 Jan 2000 00:59:08 -0500 Received: from voxopm.csc.fi (voxopm.csc.fi [128.214.248.23]) by smtp.csc.fi (8.9.3/8.9.3/CSC) with ESMTP id GAA09890 for ; Fri, 21 Jan 2000 06:54:22 +0200 Date: Fri, 21 Jan 2000 06:54:22 +0200 From: Maija Lahtela To: chemistry@ccl.net Subject: Programming exercise in chemistry Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers, We are planning a course "Fortran 90/95 for chemists" and I am looking for exercises in field of chemistry to be solved with the Fortran. I have the book of Etter " Structured FORTRAN 77 for Engineers and Scientists", but there is only one application in chemistry (temperature conversion). If you have ideas about exercises, I look forward to hear about them. Yours, Maija Lahtela-Kakkonen *************************************** Maija Lahtela-Kakkonen Researcher CSC-Center for Scientific Computing Tekniikantie 15 a D P.O.Box 405 FIN-02101 ESPOO FINLAND TEL 358-9-4572079 FAX 358-9-4572302 E-MAIL mlahtela@csc.fi *************************************** From chemistry-request@server.ccl.net Fri Jan 21 11:56:50 2000 Received: from relay.uni-heidelberg.de (relay.uni-heidelberg.de [129.206.100.212]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA22585 for ; Fri, 21 Jan 2000 11:56:49 -0500 Received: from relay.urz.uni-heidelberg.de (relay-eth.urz.uni-heidelberg.de [129.206.100.201]) by relay.uni-heidelberg.de (8.9.3+Sun/8.9.1) with ESMTP id QAA09373 for ; Fri, 21 Jan 2000 16:50:35 +0100 (MET) Received: from mail.urz.uni-heidelberg.de (mail.urz.uni-heidelberg.de [129.206.119.234]) by relay.urz.uni-heidelberg.de (8.8.8/8.8.8) with ESMTP id QAA20884 for ; Fri, 21 Jan 2000 16:50:34 +0100 (MET) Received: from aixterm5.urz.uni-heidelberg.de (q98@aixterm5.urz.uni-heidelberg.de [129.206.119.45]) by mail.urz.uni-heidelberg.de (8.8.8/8.8.8) with ESMTP id QAA25338 for ; Fri, 21 Jan 2000 16:50:33 +0100 Received: (from q98@localhost) by aixterm5.urz.uni-heidelberg.de (AIX4.2/UCB 8.7/8.7) id QAA74996; Fri, 21 Jan 2000 16:51:53 +0100 (CET) Date: Fri, 21 Jan 2000 16:51:53 +0100 (CET) From: Thomas Sommerfeld X-Sender: q98@aixterm5.urz.uni-heidelberg.de To: CHEMISTRY@ccl.net Subject: symmetry detection/generation In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers, can anyone point me to a program or preferably to two subroutines/functions that (a) detect symmetries: given a set of Cartesian coordinates _and_ an accuracy threshold, the point group and sets of equivalent centers are returned (using a fairly large threshold one should be able to find configurations that are "close" to some symmetry. (b) generate symmetry equivalent centers: given any point group and one point the number and coordinates of the symmetry equivalent points should be returned. Both routines should also work for non-Abelian point groups. Similar routines can probably be found in most quantum chemistry and x-ray packages, but I would greatly prefer a simple stand-alone solution. Thanks a lot. ------------------------------------------------------------------------------ Thomas Sommerfeld Tel: +49 6221 545264 Theoretische Chemie, Universitaet Heidelberg Fax: +49 6221 545221 Im Neuenheimer Feld 229, 69120 Heidelberg, Germany Email: Thomas.Sommerfeld@urz.uni-heidelberg.de From chemistry-request@server.ccl.net Fri Jan 21 09:52:33 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 JAA22086 for ; Fri, 21 Jan 2000 09:52:33 -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 OAA03472 for ; Fri, 21 Jan 2000 14:47:54 +0100 Received: from localhost (antony@localhost) by ssx2.dina.kvl.dk (8.8.8+Sun/8.8.8) with ESMTP id OAA16769 for ; Fri, 21 Jan 2000 14:47:42 +0100 (MET) X-Authentication-Warning: ssx2.dina.kvl.dk: antony owned process doing -bs Date: Fri, 21 Jan 2000 14:47:41 +0100 (MET) From: Jens Antony To: CHEMISTRY@ccl.net Subject: Summary: Unused basis function in g98? Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL! A few days ago I posted a question concerning the difference of the HF results on the Cd2+ ion between Gaussian98 and Gaussian94. It turned out that it was caused by the fact that Gaussian98 automatically checks the basis set for linear dependency and reduces the expansion space if necessary. Below as summary two replies and the original question. Thanks for the help and interest of all replicants. Jens ---------- Original question ---------- 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 (Theor Chim Acta (1995) 91: 353). Looking into the output with Pop=Full we find that Gaussian98 apparently does not use basis function no. 4 of s-type. 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? ---------- Reply from Karl K. Irikura ---------- Dear Jens, G98 may have decided that the basis has a linear dependency and to delete one function. You can try turning this off using IOP(3/32=2). Good luck! Karl ---------- Reply from Douglas J. Fox (Gaussian support) ---------- There are indeed checks for linear dependencies on the basis set and you have an unusual case in that you have a near linear dependency in the core functions. The more common occurance of such dependencies is in diffuse functions where little or no change in the energy can be detected. For HF energies you can generally include these functions by turning down the threshold for discarding basis functions with IOP(3/59=5), the default is 4, or turn off checking as you did with IOP(3/32=2). This has drawbacks for geometry optimizations and post-HF calculations where near linear dependencies can change with geometry or cause numerical problems with correlation expansions and integrals over the MO basis. Also while the total energy is affected it is likely that this energy defect will be evident in all molecular systems as the core orbitals don't interact strongly on bonding. Thus relative energies are likely to be unaffected. Dependencies in core functions are uncommon and while you have checked the Sadlej publication it is possible that there is an error there. You might want to look at the uncontracted atomic calculation and associated eigenvectors to see how well than energy compares with the contracted value. From chemistry-request@server.ccl.net Fri Jan 21 12:05:53 2000 Received: from newman.bch.uc.edu (newman.bch.uc.edu [129.137.33.152]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA22703 for ; Fri, 21 Jan 2000 12:05:53 -0500 Received: from email.bch.uc.edu (email.bch.uc.edu [129.137.33.153]) by newman.bch.uc.edu (8.9.2/8.9.2) with ESMTP id KAA14734 for ; Fri, 21 Jan 2000 10:58:56 -0500 (EST) Received: from fuse.net (IDENT:jtc@slave.crs.uc.edu [129.137.72.9]) by email.bch.uc.edu (8.9.2/8.9.2) with ESMTP id LAA27961 for ; Fri, 21 Jan 2000 11:01:16 -0500 (EST) Sender: jtc@email.uc.edu Message-ID: <3888844C.F4513A11@fuse.net> Date: Fri, 21 Jan 2000 11:07:40 -0500 From: slave X-Mailer: Mozilla 4.61 [en] (X11; I; Linux 2.2.12-20 i586) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: CCL:building with academic Charmm Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit I am interested using Charmm to study systems of large molecules in water. I am using the academic version of Charmm, which lacks a molecule building interface. My question is, what is the best way to build molecules for this version? J Clohecy orac@fuse.net From chemistry-request@server.ccl.net Fri Jan 21 13:04:38 2000 Received: from gate.pnl.gov (gate.pnl.gov [130.20.64.137]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id NAA22981 for ; Fri, 21 Jan 2000 13:04:37 -0500 Received: from pnlmse1.pnl.gov ([130.20.128.21]) by pnl.gov (PMDF V5.2-32 #35482) with ESMTP id <01JKYLHN5EY08Y6WRK@pnl.gov> for CHEMISTRY@ccl.net; Fri, 21 Jan 2000 08:57:43 PST Received: by PNLMSE1.pnl.gov with Internet Mail Service (5.5.2448.0) id ; Fri, 21 Jan 2000 08:56:04 -0800 Content-return: allowed Date: Fri, 21 Jan 2000 08:56:01 -0800 From: "Feller, David F" Subject: Linear Dependency and Gaussian 98: A cautionary tale To: "'CHEMISTRY@ccl.net'" Message-id: <9E7114DE3DF0D21192F80008C7A49DC8372C1C@pnlmse8.pnl.gov> MIME-version: 1.0 X-Mailer: Internet Mail Service (5.5.2448.0) Content-type: text/plain; charset="windows-1252" One change in Gaussian 98 that had escaped our notice until yesterday was that it will "automatically handle" linear dependency in basis sets. What this means is that a rectangular transformation is performed to eliminate eigenvectors of the overlap matrix with eigenvalues below some threshold. The default threshold in G98 seems to be 1.0E-5. To the best of my knowledge, in previous versions of Gaussian all basis functions were retained, no matter how small their eigenvalues. In particularly severe cases this caused convergence failure in the SCF. Eliminating eigenvectors has both positive and negative consequences. The principal advantage is that the code will operate more robustly. The disadvantage is that users find *significant* energy differences between calculations run with earlier versions of Gaussian (or other codes) and Gaussian 98. Like us, they may not have been aware of this change in Gaussian 98. In the G98 output file, you will see a line such as: One-electron integrals computed using PRISM. NBasis= 95 RedAO= T NBF= 95 NBsUse= 92 1.00D-04 NBFU= 92 The variable NBUse is the actual number of basis functions used. In this case 3 were elminated. John Montgomery sent us the IOP code necessary to override this new feature. It is iop(3/32=2) which should appear on the same line as the level of theory, basis set, etc. Dave P.S. Thanks to Michel Dupuis, Kirk Peterson and John Montgomery for unraveling the mystery. David Feller | d3e102@emsl.pnl.gov Environmental Molecular Sciences Lab., K8-91| Box 999 Pacific Northwest National Laboratory | Richland, WA 99352 | Fax: 509-375-6631 From chemistry-request@server.ccl.net Fri Jan 21 13:24:15 2000 Received: from relay.pnl.gov (relay.pnl.gov [130.20.64.29]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id NAA23097 for ; Fri, 21 Jan 2000 13:24:15 -0500 Received: from pnlmse1.pnl.gov ([130.20.128.21]) by pnl.gov (PMDF V5.2-32 #35482) with ESMTP id <01JKYM6Y72WI8Y6ZJP@pnl.gov> for CHEMISTRY@ccl.net; Fri, 21 Jan 2000 09:17:21 PST Received: by PNLMSE1.pnl.gov with Internet Mail Service (5.5.2448.0) id ; Fri, 21 Jan 2000 09:15:41 -0800 Content-return: allowed Date: Fri, 21 Jan 2000 09:15:40 -0800 From: "Feller, David F" Subject: Linear dependency/G98 (followup) To: "'CHEMISTRY@ccl.net'" Message-id: <9E7114DE3DF0D21192F80008C7A49DC8372C1D@pnlmse8.pnl.gov> MIME-version: 1.0 X-Mailer: Internet Mail Service (5.5.2448.0) Content-type: text/plain; charset="windows-1252" I just noticed Jens Antony's mail on this same topic and read Doug Fox's reply. I think Doug is correct in stating that most linear dependency arises from the presence of diffuse functions in basis sets, but it would be an oversimplication to imply that this is the only case where it arises or that the consequences of eliminating vectors is small. The case that brought this issue to our attention was a calculation on the argon atom. If you use the (s,p) functions taken from the correlation consistent cc-pV5Z set, you will obtain the following SCF energies: Ar Atom E(SCF) -526.817342 (G94, MOLPRO, MELDF, etc.) -526.813116 (G98) As you can see, the difference in this case is more than 4 millihartrees for a single atom. Dave David Feller | d3e102@emsl.pnl.gov Environmental Molecular Sciences Lab., K8-91| Box 999 Pacific Northwest National Laboratory | Richland, WA 99352 | Fax: 509-375-6631 From chemistry-request@server.ccl.net Fri Jan 21 13:31:47 2000 Received: from Salicet.ucd.ie (mail.ucd.ie [137.43.1.23]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id NAA23186 for ; Fri, 21 Jan 2000 13:31:46 -0500 Received: from CONVERSION-DAEMON by Salicet.ucd.ie (PMDF V5.2-32 #40440) id <0FOP00L014FXD6@Salicet.ucd.ie> for CHEMISTRY@ccl.net; Fri, 21 Jan 2000 17:26:22 +0000 (GMT) Received: from elvira.ucd.ie ([137.43.24.26]) by Salicet.ucd.ie (PMDF V5.2-32 #40440) with SMTP id <0FOP00AJJ4EUZD@Salicet.ucd.ie> for CHEMISTRY@ccl.net; Fri, 21 Jan 2000 17:25:42 +0000 (GMT) Date: Fri, 21 Jan 2000 17:25:43 +0000 From: Laurence Cuffe Subject: G98 on an SGI problems To: CHEMISTRY@ccl.net Message-id: <0FOP00AJK4EUZD@Salicet.ucd.ie> Organization: University College Dublin MIME-version: 1.0 X-Mailer: Pegasus Mail for Win32 (v3.01d) Content-type: text/plain; charset=US-ASCII Priority: normal We have compiled g98 on an SGI Origin 2000 computers with IRIX64 ver. 6.5.x Operating System According to bldg98.log the compilation of the source was successful. However, we are unable to run any Model Chemistry (method/basis set) except for the default one: HF/STO-3G. Changing basis set results in error Standard basis: ????? (5D,7F) Changing method results in error Unrecognized post-SCF IPrc10 in PutPrc Putting in the route from the log file of a g98 job run on a different system results in successfully completed jobs. This leads us to believe that the problem is with the compiled version of the link1 code. Has anyone encountered similar problems and if so have they any fixes. Hopping to hear from you LaurenceCuffe University Colege Dublin Ireland From chemistry-request@server.ccl.net Fri Jan 21 14:48:26 2000 Received: from unicorn.it.wsu.edu (voleti@unicorn.it.wsu.edu [134.121.1.1]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id OAA23593 for ; Fri, 21 Jan 2000 14:48:25 -0500 Received: from localhost (voleti@localhost) by unicorn.it.wsu.edu (8.9.3/8.9.3) with ESMTP id KAA16030 for ; Fri, 21 Jan 2000 10:43:31 -0800 (PST) Date: Fri, 21 Jan 2000 10:43:31 -0800 (PST) From: "sreedhara v. rao" X-Sender: voleti@unicorn.it.wsu.edu To: chemistry@ccl.net Subject: kinetic data? Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi CCL members, I am looking for some kinetic data of H-abstraction reactions of methoxy radical/t-butoxy radical with methyl amine or any alkyl-amines. I appreciate every response. --Sree Rao (voleti@wsunix.wsu.edu) From chemistry-request@server.ccl.net Fri Jan 21 17:58:45 2000 Received: from mailoff.mtu.edu (campus1.mtu.edu [141.219.69.101]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id RAA24333 for ; Fri, 21 Jan 2000 17:58:45 -0500 Received: from mail.mtu.edu (campus0.mtu.edu [141.219.69.100]) by mailoff.mtu.edu (8.9.3/8.9.3) with ESMTP id QAA25271 for ; Fri, 21 Jan 2000 16:53:49 -0500 (EST) Received: from abyss1.cee.mtu.edu (abyss1.cee.mtu.edu [141.219.57.61]) by mail.mtu.edu (8.9.3/8.9.3) with ESMTP id QAA22039 for ; Fri, 21 Jan 2000 16:53:48 -0500 (EST) Received: from cepc17 (cepc17.cee.mtu.edu [141.219.58.71]) by abyss1.cee.mtu.edu (8.8.8/8.8.8/mturelay-1.2) with SMTP id QAA21280 for ; Fri, 21 Jan 2000 16:53:48 -0500 (EST) X-Authentication-Warning: abyss1.cee.mtu.edu: Host cepc17.cee.mtu.edu [141.219.58.71] claimed to be cepc17 Message-Id: <3.0.6.32.20000121165407.0095a810@pop.cee.mtu.edu> X-Sender: ssanongr@pop.cee.mtu.edu X-Mailer: QUALCOMM Windows Eudora Light Version 3.0.6 (32) Date: Fri, 21 Jan 2000 16:54:07 -0500 To: chemistry@ccl.net From: Sompop Sanongraj Subject: polarizability Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Hi all Can anyone point me out " what's the unit of polarizability that is obtained from frequency calculation?"? I try to find from the manual but I didn't see they have explained about the unit. It tell you about the polarizability tensors. I don't know how to relate to the typical unit of polarizability such as 10^-24 cm^3. Thanks sompop Sompop Sanongraj 208 Church Street Hancock MI 49930. TEL: (906) 482 9377 From chemistry-request@server.ccl.net Fri Jan 21 20:10:47 2000 Received: from sg1503.chemie.uni-marburg.de (root@sg1503.Chemie.Uni-Marburg.DE [137.248.151.215]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id UAA24957 for ; Fri, 21 Jan 2000 20:10:46 -0500 From: jamal@chemie.uni-marburg.de Received: from pc15216 (mppp021.ppp.Uni-Marburg.DE [193.174.76.149]) by sg1503.chemie.uni-marburg.de (8.9.3/8.9.2/schn) with ESMTP id BAA23137; Sat, 22 Jan 2000 01:05:24 +0100 (MET) Message-Id: <200001220005.BAA23137@sg1503.chemie.uni-marburg.de> To: Sompop Sanongraj Date: Sat, 22 Jan 2000 01:05:03 +0100 MIME-Version: 1.0 Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Subject: Re: CCL:polarizability CC: chemistry@ccl.net Priority: normal In-reply-to: <3.0.6.32.20000121165407.0095a810@pop.cee.mtu.edu> X-mailer: Pegasus Mail for Win32 (v3.12b) Hi Sompop, In a classical picture, it can be shown that an atom has polarizability (alpha) ~ 4 (pi) (epsilon_o) (radius)^3 epsilon_o = 8.85419 x 10^-12 F m^-1 ( F = Farad) = 8.85419 x 10^-12 C^2 m^-2 N^-1 In MKS system, it gives unusual unit C^2 m N^-1 for polarizability. It is also expressed in volume polarizability: (alpha) / 4 (pi) (epsilon_o) which has units of m^3. In CGS units, where 4 (pi) (epsilon_o) = 1, the unit of polarizability is cm^3. The polarizability increases with the number of electrons in the molecules, or with the volume of charge distribution. For example the polarizability of CH_4 is 2.6 x 10^-24 cm^3 of CCl_4 is 11.2 x 10^-24 cm^3 Jamal Uddin On 21 Jan 00, at 16:54, Sompop Sanongraj wrote: > Hi all > Can anyone point me out " what's the unit of polarizability that is > obtained from frequency calculation?"? I try to find from the manual but I > didn't see they have explained about the unit. It tell you about the > polarizability tensors. I don't know how to relate to the typical unit of > polarizability such as 10^-24 cm^3. > Thanks > sompop > Sompop Sanongraj > 208 Church Street > Hancock MI 49930. > > TEL: (906) 482 9377 > > > -= 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 > > > > > From chemistry-request@server.ccl.net Fri Jan 21 21:26:54 2000 Received: from shiva.hunter.cuny.edu (shiva.hunter.cuny.edu [146.95.128.96]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id VAA25245 for ; Fri, 21 Jan 2000 21:26:54 -0500 Received: from shiva (shiva [146.95.128.96]) by shiva.hunter.cuny.edu (8.9.3/8.9.3) with ESMTP id UAA25412; Fri, 21 Jan 2000 20:23:28 -0500 (EST) Date: Fri, 21 Jan 2000 20:23:28 -0500 (EST) From: AM To: kcharoen@theochem.tu-muenchen.de cc: sctkc@mucc.mahidol.ac.th, noy@atc.atccu.chula.ac.th, chemistry@ccl.net Subject: Re: BSSE should not affect gradient In-Reply-To: <3888DBB6.9E4E0C27@bigfoot.com> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Teerakiat, BSSE does affect gradients and equilibrium geometry (pushes molecules apart). This way you get stronger attraction compare to single point BSSE. CP optimizer (shell script submitting bunch of G98 jobs) with analitical gradients was recently developed. For download, description, and references look at http://stark.udg.es/~perico/bbopt.html For a script for GAMESS-US, contact me. Best, Artem > Question is ..... does BSSE affect gradient ? Is there >any theory or paper doing on this issue ? I need only >the answer but some clever man could take this to make >a publication. >From nkobko@shiva.hunter.cuny.edu Fri Jan 21 19:15:44 2000 Date: Fri, 21 Jan 2000 18:43:04 -0500 (EST) From: Nadya Kobko To: amasunov@shiva.hunter.cuny.edu Subject: NEW UPDATE of the CP-optimizer (fwd) ---------- Forwarded message ---------- Date: Wed, 19 Jan 2000 15:44:16 +0000 From: Pedro Salvador To: J. J. Dannenberg , Miquel Duran , dtmoore , vmrr , E.R.Waclawik , klauda , p.j.a.ruttink , woher , AlexWhite , nkobko , silvia , tomvdk Subject: NEW UPDATE of the CP-optimizer Dear all Some errors have been detected in the scripts when single atoms are defined as fragments, because Gaussian doesn't print out the (null) gradients and second derivatives in some cases. Therefore, slight changes have been made in some UNIX scripts and Fortran files. The main difference is that for frequency calculations, the calculations corresponding to every single atom with his own basis set is skipped and a set of zeros is generated. This situation is also written out in the log file. You can download the pacth from this URL (please read also the patch.readme file): http://kerr.udg.es/~perico/ thanks for your interest Best Regards Pedro (you've got this e-mail because once you contacted us concernig our CP-optimizer package. If you don't want to receive information about it anymore let us know. Sorry for the possible inconveniences) -- /-\-/-\-/-\-/-\-/-\-/-\-/-\-/-\-/-\-/-\-/-\-/-\-/-\-/-\-/-\-/-\-/-\ I Pedro Salvador Sedano I I \ Ph.D. Student I Butch: You okay? / I Universitat de Girona I Marcellus: No. I'm pretty I / Institut de Quimica Computacional I fuckin' far from okay. \ I E-mail: perico@stark.udg.es I I \ WWW :http://stark.udg.es/~perico I Pulp Fiction / I Telf: +34 972 418358 I I \-/-\-/-\-/-\-/-\-/-\-/-\-/-\-/-\-/-\-/-\-/-\-/-\-/-\-/-\-/-\-/-\-/ From chemistry-request@server.ccl.net Fri Jan 21 23:36:46 2000 Received: from linux2.ipc.pku.edu.cn (mao@linux2.ipc.pku.edu.cn [162.105.177.40]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id XAA25667 for ; Fri, 21 Jan 2000 23:36:44 -0500 Received: from localhost (mao@localhost) by linux2.ipc.pku.edu.cn (8.9.3/8.9.3) with ESMTP id LAA13129 for ; Sat, 22 Jan 2000 11:35:40 +0800 Date: Sat, 22 Jan 2000 11:35:40 +0800 (CST) From: Fenglou Mao To: "CHEMISTRY@www.ccl.net" Subject: Rasmol front-end to browse molecules. Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, all, I wrote a small rasmol front-end, if you want to view molecules just like xview or acdsee to pictures, you can use it: molsee, ftp://mdl.ipc.pku.edu.cn/pub/software/molsee/molsee Sincerely Yours, FengLou Mao ******************************* ADD:Mr. FengLou Mao Institute of Physical Chemistry Peking University BeiJing P.R.China Tel:86-10-62756833 Fax:86-10-62751725