From chemistry-request@server.ccl.net Tue Apr 3 05:10:28 2001 Received: from gatekeeper.bnfl.co.uk ([193.35.7.249]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f339AOD11699 for ; Tue, 3 Apr 2001 05:10:25 -0400 Received: by gatekeeper.bnfl.co.uk; id KAA27392; Tue, 3 Apr 2001 10:08:43 +0100 (BST) From: Received: from ant008-mailsweeper(10.128.8.60) by gatekeeper.bnfl.co.uk via smap (3.2) id xma027305; Tue, 3 Apr 01 10:08:24 +0100 Received: from ASN027.bnfl.com (unverified) by ant008.spr.bnfl.com (Content Technologies SMTPRS 4.1.5) with ESMTP id for ; Tue, 3 Apr 2001 10:02:38 +0100 Received: from BNotesMTA1.sell.bnfl.com ([10.30.1.149]) by ASN027.bnfl.com (8.8.5/8.8.5) with SMTP id KAA10670 for ; Tue, 3 Apr 2001 10:06:14 +0100 (BST) Received: by BNotesMTA1.sell.bnfl.com(Lotus SMTP MTA v4.6.7 (934.1 12-30-1999)) id 00256A23.0037C950 ; Tue, 3 Apr 2001 10:09:20 +0000 X-Lotus-FromDomain: BNFL To: CHEMISTRY@ccl.net Message-ID: <00256A23.0037C923.00@BNotesMTA1.sell.bnfl.com> Date: Tue, 3 Apr 2001 10:09:52 +0000 Subject: Interface to MOPAC2000 for windows NT Mime-Version: 1.0 Content-type: text/plain; charset=us-ascii Content-Disposition: inline Hi there all, I am trying to find out if there is an interface available to the MOPAC2000 software for windows (NTv4) platform. Would prefer free but commercial OK. Want the interface primarily to generate the input file rather than analysing output or job control. Any help appreciated. Have looked through the CCL archives and have only located interfaces to earlier MOPAC versions (I need MOPAC2000 for 3D periodic capability). Thanks Scott ( slo1@bnfl.com ) From chemistry-request@server.ccl.net Tue Apr 3 08:11:05 2001 Received: from ribotargets.com ([194.129.39.11]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f33CB4D13643 for ; Tue, 3 Apr 2001 08:11:04 -0400 Sender: szilva@ribotargets.com Message-ID: <3AC9BD6C.73720352@ribotargets.com> Date: Tue, 03 Apr 2001 12:09:16 +0000 From: Szilveszter Juhos X-Mailer: Mozilla 4.75 [en] (X11; U; Linux 2.2.16-22 i686) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: insightII again on Linux Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear All, Though I've found Malcolm Gillies nice summary about running these softwares on Linux boxes remotely, seems it is still a pain to work with insightII on Linux. Are there any news on this front recently? I am using X 4.0.3 and the newest nVidia driver, but no success :( Szilva From chemistry-request@server.ccl.net Tue Apr 3 08:16:31 2001 Received: from mx1.ustc.edu.cn ([202.38.64.56]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f33CGRD13695 for ; Tue, 3 Apr 2001 08:16:28 -0400 Received: from boc2 ([202.38.66.90]) by mx1.ustc.edu.cn (8.8.7/8.8.6) with SMTP id UAA27182 for ; Tue, 3 Apr 2001 20:56:09 -0800 Message-Id: <200104040456.UAA27182@mx1.ustc.edu.cn> Date: Tue, 3 Apr 2001 20:8:57 +0800 From: kssong To: "CHEMISTRY@ccl.net" Subject: Help X-mailer: FoxMail 3.0 beta 2 [eg] Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Hi, CHEMISTRY, I had met a problem. I used b3lyp/6-31+g* to do freq calculation on the p-(Me)2N-C6H4-NH radical. And it was error terminated. My title is: %rwf=1,2000mb,2,2000mb maxdisk=5000mb #p b3lyp/6-31+g* freq The information for error is : Error: Length of IODens=10603 is 1 not a multiple of LenDen=45156+1 , NMat=16. Error termination via Lnk1e in /usr/g98/1601.exe. I appreciate if you can help me. Regards, kssong kssong@mail.ustc.edu.cn From chemistry-request@server.ccl.net Tue Apr 3 09:48:10 2001 Received: from smtp.csc.fi ([193.166.0.99]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f33Dm9D14099 for ; Tue, 3 Apr 2001 09:48:09 -0400 Received: from isosirri (isosirri.csc.fi [193.166.1.218]) by smtp.csc.fi (8.9.3/8.9.3/CSC) with SMTP id QAA13319 for ; Tue, 3 Apr 2001 16:48:08 +0300 From: "Leif Laaksonen" To: "Chemistry@Ccl. Net" Subject: gOpenMol version 2.0 available Date: Tue, 3 Apr 2001 16:51:28 +0300 Message-ID: Hi, I'm happy to inform you all that gOpenMol version 2.0 is now available at: http://www.csc.fi/~laaksone/gopenmol/ New filter programs, readers, cut and clip plane functionality have been introduced. Scott Anderson has also updated his tutorial with some of the features in the new version. gOpenMol is now also available apart from Windows, Linux and IRIX also under Compaq OSF1 now and IBM AIX later this week. Regards, -leif laaksonen Leif Laaksonen Center for Scientific Computing CSC New Technology Group New Technology Group Manager My personal Web page: http://www.csc.fi/~laaksone/ TEL. (WORK) +358 9 457 2378 TEL. (CELL) +358 +358400425203 FAX. (WORK) +358 9 457 2302 Address: Tekniikantie 15 a P.O.Box 405 Espoo FIN-02101 Finland URL:http://laaksonen.csc.fi/ URL:http://www.csc.fi/ email: Leif.Laaksonen@csc.fi From chemistry-request@server.ccl.net Tue Apr 3 10:16:03 2001 Received: from gatekeeper.itqb.unl.pt (qmailr@[193.136.177.1]) by server.ccl.net (8.11.0/8.11.0) with SMTP id f33EFmD14356 for ; Tue, 3 Apr 2001 10:15:50 -0400 Received: (qmail 7799 invoked from network); 3 Apr 2001 14:15:07 -0000 Received: from mistral.itqb.unl.pt (sgodinho@193.136.176.14) by gatekeeper.itqb.unl.pt with SMTP; 3 Apr 2001 14:15:07 -0000 Received: from localhost (sgodinho@localhost) by mistral.itqb.unl.pt (8.9.3/8.9.3) with ESMTP id PAA26207 for ; Tue, 3 Apr 2001 15:15:07 +0100 Date: Tue, 3 Apr 2001 15:15:06 +0100 (WEST) From: Sofia Godinho To: CCL Subject: charge in a point outside a molecule Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers, I wonder if anyone can teach me how to calculate, with Gaussian, the charge in a specific point of the space outside a molecule. Let's say in a point defined by x,y,z coordinates away from that molecule. Thank you in advance for your help, Sofia Godinho From chemistry-request@server.ccl.net Tue Apr 3 11:07:41 2001 Received: from hotmail.com ([216.32.180.106]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f33F7eD14765 for ; Tue, 3 Apr 2001 11:07:40 -0400 Received: from mail pickup service by hotmail.com with Microsoft SMTPSVC; Tue, 3 Apr 2001 08:04:40 -0700 Message-ID: From: "OBU" To: Subject: umbrella sampling(reposting) Date: Tue, 3 Apr 2001 18:04:24 +0300 MIME-Version: 1.0 Reposting since I have not seen my post on the list for 2 days. Apologies for taking your bandwidth. Dear List Members I'll be carrying out some molecular simulations using MC and I am interested in implementing umbrella sampling. Where can I get info and/or application examples about umbrella sampling (those using Monte Carlo method) on the internet? Thanks in advance Sincerely Berk USTA From chemistry-request@server.ccl.net Tue Apr 3 14:00:29 2001 Received: from postoffice.mail.cornell.edu ([132.236.56.7]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f33I0TD15952 for ; Tue, 3 Apr 2001 14:00:29 -0400 Received: from cornell.edu (sweet1.foodsci.cornell.edu [132.236.147.65]) by postoffice.mail.cornell.edu (8.9.3/8.9.3) with ESMTP id OAA27610; Tue, 3 Apr 2001 14:00:28 -0400 (EDT) Sender: dwood@cornell.edu Message-ID: <3ACA0DC0.7A8040EC@cornell.edu> Date: Tue, 03 Apr 2001 13:52:00 -0400 From: Richard Wood X-Mailer: Mozilla 4.7C-SGI [en] (X11; I; IRIX 6.5 IP32) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: Re: CCL:umbrella sampling(reposting) References: Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit OBU wrote: > Reposting since I have not seen my post on the list for 2 days. Apologies > for taking your bandwidth. > > Dear List Members > I'll be carrying out some molecular simulations using MC and I am interested > in implementing umbrella sampling. > Where can I get info and/or application examples about umbrella sampling > (those using Monte Carlo method) on the internet? > > Thanks in advance > Sincerely > > Berk USTA Try 1. http://molsim.chem.uva.nl/course/course/node26.html 2. http://cartan.gmd.de/compchem/hoffmann/teaching/MolMod/Umbrella/node3.html 3. http://jcc.edoc.com/0192-8651/abs/v18n12p1450.html Hope this helps. Richard > > > -= 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 -- Richard L. Wood, Ph. D. Physical/Computational Chemist Post-doctoral Associate Cornell University, Ithaca, NY 14853