From chemistry-request@server.ccl.net Wed Jul 18 12:10:16 2001 Received: from hope.edu ([198.110.98.17]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f6IGAG530997 for ; Wed, 18 Jul 2001 12:10:16 -0400 Received: from [198.110.101.2] (polik@hope.edu); Wed, 18 Jul 2001 12:08:01 -0400 X-WM-Posted-At: hope.edu; Wed, 18 Jul 01 12:08:01 -0400 Message-Id: <5.0.2.1.2.20010718115752.01ed7d80@webmail.hope.edu> X-Sender: polik@webmail.hope.edu X-Mailer: QUALCOMM Windows Eudora Version 5.0.2 Date: Wed, 18 Jul 2001 12:06:40 -0400 To: chemistry@ccl.net From: "William F. Polik" Subject: WebMO 3.1: WWW-based interface to Gaussian, GAMESS, MOPAC Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii"; format=flowed WebMO and WebMO Pro version 3.1 have been officially released and are available for download at the WebMO website. A tour of screenshots, a working demo server, and download information can be found at http://www.webmo.net WebMO is a FREE web-based interface to popular computational chemistry programs including Gaussian, MOPAC, and GAMESS. WebMO permits users to build 3-D molecular structures, submit multiple jobs, monitor job progress, and view text and graphical results all from within a standard web-browser. Features new to WebMO version 3.1 include: * Updated daemon to support multiple simultaneous running jobs * Support for SADDLE transition state searching (Gaussian, MOPAC) * Support for IRC calculations * Support for solvent models (Gaussian, MOPAC) * Automatic bond creation during import of existing jobs * Various interface improvements and bug fixes (including WinNT/2000 java bug) WebMO Pro is a commercial add-on to the freeware WebMO computational chemistry package. WebMO Pro features a variety of powerful enhancements that are suitable for serious education, commercial, or research-level users. In addition to all of the WebMO features, WebMO Pro adds the following: * Support for multiple remote computational servers * Visualization of molecular orbitals (Windows/PC clients only) * Improved job organization with unlimited user-customizable folders * Creation of Excel spreadsheet summaries to compare results from multiple jobs * Integrated z-matrix editor * 1-D coordinate scanning and plotting (Gaussian, MOPAC) * Individual user job calculation templates Information on features, purchasing, and pricing of WebMO Pro can be found at http://www.webmo.net/pro Please note that the 40% discount offer for WebMO Pro expires on Friday, July 27. Enjoy! The WebMO Team From chemistry-request@server.ccl.net Fri Jul 20 01:37:49 2001 Received: from fep2.online.sh.cn ([202.96.209.75]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f6K5bm513574 for ; Fri, 20 Jul 2001 01:37:49 -0400 Received: from cadd2 ([61.151.12.184]) by fep2.online.sh.cn (InterMail vM.4.01.03.00 201-229-121) with SMTP id <20010720053820.NNWL1744.fep2.online.sh.cn@cadd2> for ; Fri, 20 Jul 2001 13:38:20 +0800 Date: Fri, 20 Jul 2001 13:38:34 +0800 From: Song Yun-long To: "chemistry@ccl.net" Subject: DOCK limitations X-mailer: FoxMail 3.0 beta 2 [cn] Mime-Version: 1.0 Content-Type: text/plain; charset="GB2312" Content-Transfer-Encoding: 7bit Message-Id: <20010720053820.NNWL1744.fep2.online.sh.cn@cadd2> Dear sir, Though DOCK4.0 program developed by Kuntz has been widely used,there also exist some disadvantages. I had seen somewhere that DOCK may not work if the active site was quite deep and narrow.Can anyone supply some examples or literature describing the disadvantages or limitations of DOCK? I think DOCK may not work when docking ligands into the intercalation site of DNA.If this is the truth,what should we do,such as intercalation site of DNA? I am eager to receive your replies and I will summarize. Best wihes to you! Yours sincerely, Song Yun-long,Ph.D ~~~~~~~~~~~~~~~~~~~~~~~~~~ Dept of med.chem School of pharmacy Second Mil Med Univ Guohe Road,325 Shanghai,200433 P.R.China E-mail:songyunlong@263.net Tel:86-21-25070248 ~~~~~~~~~~~~~~~~~~~~~~~~~~ From chemistry-request@server.ccl.net Fri Jul 20 13:24:14 2001 Received: from narnia2.rutgers.edu ([165.230.180.158]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f6KHOE515743 for ; Fri, 20 Jul 2001 13:24:14 -0400 Received: from eden.rutgers.edu (molly.envsci.rutgers.edu [165.230.5.148]) by narnia2.rutgers.edu (8.8.8/8.8.8) with ESMTP id NAA18228 for ; Fri, 20 Jul 2001 13:24:14 -0400 (EDT) Message-ID: <3B586AFD.D41BF6D4@eden.rutgers.edu> Date: Fri, 20 Jul 2001 13:31:41 -0400 From: "Mary O'Connor" X-Mailer: Mozilla 4.08 [en] (Win98; I) MIME-Version: 1.0 To: chemistry@ccl.net Subject: Re: PES of water Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hello,Netters: I would like to be able to obtain the energies of a water molecule at certain bond distances between the minimum configuration up to bond dissociation to H and OH. How can one do this on Gaussian 98? (DFT,B3LYP,6-31G-d). Any help would be appreciated. Thanks Mary O'Connor Doctoral Candidate Rutgers University New Brunswick, NJ USA From chemistry-request@server.ccl.net Fri Jul 20 12:53:56 2001 Received: from ccusv5.unical.it ([160.97.7.5]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f6KGrt515246 for ; Fri, 20 Jul 2001 12:53:55 -0400 Received: from giorgio (chpcrs5.chimica.unical.it [160.97.42.131]) by ccusv5.unical.it (8.10.0/8.10.0) with SMTP id f6KGsWX16681 for ; Fri, 20 Jul 2001 18:54:32 +0200 X-RAV-AntiVirus: This e-mail has been scanned for viruses on host: ccusv5.unical.it Message-ID: <000801c1113c$b4cf9ee0$832a61a0@chimica.unical.it> From: "Giorgio De Luca" To: Subject: LINDA install info Date: Fri, 20 Jul 2001 18:54:56 +0200 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_0005_01C1114D.77D9C900" 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 This is a multi-part message in MIME format. ------=_NextPart_000_0005_01C1114D.77D9C900 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Hi , I'm G. De Luca and I have found this error mess. when I install=20 Linda pac. in a cluster of 6 nodes ( 2 CPU, Pentium III for each node) = with SO Linux RetHAT 6.2 Kernel 2.2: ntsnet: unable to find executable file = /home/gaussian/g98/linda-exe/l302.exel this link exist in the dir linda-exe, but the script ntsnet return this = messagge.G98 alone work well on one node with 2 cpu. Somebody help me, thank you. Giorgio De Luca. gio.deluca@unical.it ------=_NextPart_000_0005_01C1114D.77D9C900 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
 
Hi , I'm G. De Luca and I have found = this=20 error mess. when I install
Linda pac.  in a cluster of  = 6=20 nodes ( 2 CPU, Pentium III for each node) with SO Linux RetHAT = 6.2
Kernel 2.2:
 
 ntsnet: unable to find executable = file=20 /home/gaussian/g98/linda-exe/l302.exel
 
this link exist in the dir linda-exe, = but the=20 script ntsnet return this messagge.G98 alone work well on
one node with 2 cpu.
Somebody help me, thank = you.
 
Giorgio De Luca.
gio.deluca@unical.it
 
 
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