From chemistry-request@server.ccl.net Fri Apr 25 03:40:14 2003 Received: from hkusua.hku.hk ([147.8.2.91]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h3P7eDa30688 for ; Fri, 25 Apr 2003 03:40:13 -0400 Received: from hkusua.hku.hk (localhost [127.0.0.1]) by hkusua.hku.hk (8.12.8p1/8.12.8/check_local5.4) with ESMTP id h3P7eUZk018229 for ; Fri, 25 Apr 2003 15:40:30 +0800 (HKT) X-Spam-Filter: check_local@hkusua.hku.hk by digitalanswers.org Received: from localhost (h9807907@localhost) by hkusua.hku.hk (8.12.8p1/8.12.8/Submit) with ESMTP id h3P7eUaN018225 for ; Fri, 25 Apr 2003 15:40:30 +0800 (HKT) Date: Fri, 25 Apr 2003 15:40:30 +0800 (HKT) From: Wong Lai Ho X-Sender: h9807907@hkusua To: CHEMISTRY@ccl.net Subject: Question about your paper (fwd) Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-MailScanner: 0 Dear CCLers, Do anybody familarize with fast multipole method (fmm)? I have some fundamental questions about this. 1, How to locate the centre of product of two contracted gaussian functions? 2, How to split the distributions to multiple distributions when centre of primitives consituted the distribution located at different box with respect to the centre of distribution. 3, How to deal with distributions with different extent but located in the same box? Any comment will be appreciated. Best Regards, Larry From chemistry-request@server.ccl.net Thu Apr 24 17:08:58 2003 Received: from prserv.net ([32.97.166.52]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h3OL8wa23321 for ; Thu, 24 Apr 2003 17:08:58 -0400 Received: from attglobal.net (dhcp065-029-075-111.indy.rr.com[65.29.75.111]) by prserv.net (asmtp2) with SMTP id <2003042421085325204cji7le> (Authid: jmmckel); Thu, 24 Apr 2003 21:08:54 +0000 Message-ID: <3EA80E5C.20386F5A@attglobal.net> Date: Thu, 24 Apr 2003 16:18:36 +0000 From: jmmckel@attglobal.net Reply-To: jmmckel@attglobal.net X-Mailer: Mozilla 4.51 [en]C-CCK-MCD (WinNT; I) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: AMD Dual Processor Boxes Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Folks, My usual hardware supplier has an outstanding service warranty: bad parts pass replacement parts in teh mail for the first year. They no longer like to sell Tyan dual AMD processor systems, but will if the customer is willing to deal directly with Tyan when a motherboard crashes... They clain 33% failure rate in the first year. I know there are lots of happy AMD dual processor Tyan board users out there... Who has had problems in the last year? [ A dual Tyan with 2-2000MP's and about 1/gig of memory can be had for about $900, while a dual 2.4Xeon/Supermicro with 1/2 Gig of memory is about $1200. Maybe on price performance this isn't so bad. I've never had a bad SuperMicro mobo out of 4.] Regards, John McKelvey From chemistry-request@server.ccl.net Thu Apr 24 19:51:23 2003 Received: from sentinel.ucr.edu ([138.23.226.228]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h3ONpMa25767 for ; Thu, 24 Apr 2003 19:51:22 -0400 Received: from dopetec (dunn4470.ucr.edu [138.23.156.82]) by sentinel.ucr.edu (Mirapoint Messaging Server MOS 3.2.1-GA) with ESMTP id AKB18427; Thu, 24 Apr 2003 16:51:21 -0700 (PDT) Reply-To: From: "Donald Keidel" To: , "Donald Keidel" Subject: Software to animate frequency calc Date: Thu, 24 Apr 2003 16:51:18 -0700 Organization: UCR Message-ID: <000001c30abc$6664fe50$529c178a@dopetec> MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_0001_01C30A81.BA062650" X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook, Build 10.0.3416 Importance: Normal X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2600.0000 This is a multi-part message in MIME format. ------=_NextPart_000_0001_01C30A81.BA062650 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Hello all, I would like to animate the output of a freq calc from Gaussian 98. I have gauss view and opened it in that, but I cannot save it as a movie file. I also tried serena vibrate but the movies are not of high quality and they seem inaccurate and strange all around. Does anyone know of software that will animate Gaussian 98 output files and allow me to save them to play later? Thank you in advance for any responses. Have a good day. Don ------------------------------------------------------------------------ --------------------------------------- Donald J. Keidel University of California, Riverside Department of Biochemistry and Molecular Biology Riverside, CA 92521 phone: (909) 787-5493 fax: (909) 787-4434 dopetec@dslextreme.com webpage: www.biochemistry.ucr.edu/gru/gradstudents/don_keidel/index.htm ------=_NextPart_000_0001_01C30A81.BA062650 Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

Hello all,

 

I would like to animate the output of a freq calc = > from Gaussian 98.  I have gauss view and opened it in that, but I cannot = save it as a movie file.  I also tried serena vibrate but the movies are = not of high quality and they seem inaccurate and strange all around.  Does = anyone know of software that will animate Gaussian 98 output files and allow me = to save them to play later?  Thank you in advance for any = responses.  Have a good day.

 

Don

 

------------------------------------------------------= ---------------------------------------------------------
Donald J. Keidel
University of California, Riverside
Department of Biochemistry and Molecular Biology
Riverside, CA = 92521
phone:  (909) 787-5493
fax:  (909) 787-4434
dopetec@dslextreme.com
webpage: www.biochemistry.ucr.edu/gru/gradstudents/don_keidel/index.htm<= /span>

 

 

------=_NextPart_000_0001_01C30A81.BA062650-- From chemistry-request@server.ccl.net Fri Apr 25 04:42:45 2003 Received: from mail2.cc.huji.ac.il ([132.64.1.18]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h3P8gia12217 for ; Fri, 25 Apr 2003 04:42:44 -0400 Received: from 127.0.0.1 (localhost.localdomain [127.0.0.1]) by mail2.cc.huji.ac.il (Postfix) with SMTP id 929A43FE06; Fri, 25 Apr 2003 11:42:43 +0300 (IDT) Received: by mail2.cc.huji.ac.il (Postfix, from userid 31998) id 609D93FE0D; Fri, 25 Apr 2003 11:42:43 +0300 (IDT) Received: from pob.huji.ac.il (pob.huji.ac.il [132.64.1.8]) by mail2.cc.huji.ac.il (Postfix) with ESMTP id 18E703FE06 for ; Fri, 25 Apr 2003 11:42:43 +0300 (IDT) Received: from dinoravs (amiram15.md.huji.ac.il [132.64.165.147]) by pob.huji.ac.il (Postfix) with SMTP id 0B294FAFD for ; Fri, 25 Apr 2003 11:42:43 +0300 (IDT) Message-ID: <002901c30b0e$8971f360$93a54084@md.huji.ac.il> From: "ilanit" To: Subject: Fw: Movment of fixed atom during minimization Date: Fri, 25 Apr 2003 11:39:15 +0200 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_0026_01C30B1F.4CD931A0" 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 X-Spam-Status: No, hits=-98.7 required=5.8 tests=AWL,OUTLOOK_FW_MSG,SPAM_PHRASE_03_05,USER_AGENT_OE, USER_IN_WHITELIST version=2.43 X-Spam-Level: This is a multi-part message in MIME format. ------=_NextPart_000_0026_01C30B1F.4CD931A0 Content-Type: text/plain; charset="windows-1255" Content-Transfer-Encoding: quoted-printable Hi, I am studying a problem of protein-DNA binding in the presence of=20 (neutralizing) Sodium ions, running MD with DISCOVER/Accelrys.=20 I fixed (with the "FIX" command) the heavy atoms including the Na, they are all listed in the output file under "fixed atom list". But - All Sodium ions moved during the run while all the other heavies remained fiex. Has anyone experienced a similar problem ?=20 Thanks for ideas and for your help, Ilanit Mymoni Molecular Modeling Lab Dept. of Medicinal Chemistry The Hebrew University of Jerusalem=20 ------=_NextPart_000_0026_01C30B1F.4CD931A0 Content-Type: text/html; charset="windows-1255" Content-Transfer-Encoding: quoted-printable
Hi,

I am studying a problem of = protein-DNA=20 binding in the presence of
(neutralizing) Sodium ions, running MD = with =20 DISCOVER/Accelrys.
I fixed (with the "FIX" command) the heavy atoms=20 including the Na,
they are all listed in the output file under "fixed = atom=20 list". But -
All Sodium ions moved during the run while all the other = heavies
remained fiex.
Has anyone experienced a similar problem ?=20

Thanks for ideas and for your help,

Ilanit = Mymoni
Molecular=20 Modeling Lab
Dept. of Medicinal Chemistry
The Hebrew University of = Jerusalem
------=_NextPart_000_0026_01C30B1F.4CD931A0-- From chemistry-request@server.ccl.net Fri Apr 25 04:41:36 2003 Received: from mail2.cc.huji.ac.il ([132.64.1.18]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h3P8fZa12196 for ; Fri, 25 Apr 2003 04:41:35 -0400 Received: from 127.0.0.1 (localhost.localdomain [127.0.0.1]) by mail2.cc.huji.ac.il (Postfix) with SMTP id 647083FE06; Fri, 25 Apr 2003 11:41:34 +0300 (IDT) Received: by mail2.cc.huji.ac.il (Postfix, from userid 31998) id 1B67A3FE0D; Fri, 25 Apr 2003 11:41:34 +0300 (IDT) Received: from pob.huji.ac.il (pob.huji.ac.il [132.64.1.8]) by mail2.cc.huji.ac.il (Postfix) with ESMTP id BD0973FE06 for ; Fri, 25 Apr 2003 11:41:33 +0300 (IDT) Received: from dinoravs (amiram15.md.huji.ac.il [132.64.165.147]) by pob.huji.ac.il (Postfix) with SMTP id A9164FAFD for ; Fri, 25 Apr 2003 11:41:33 +0300 (IDT) Message-ID: <001501c30b0e$5ffefd20$93a54084@md.huji.ac.il> From: "ilanit" To: Subject: Fw: formula for ration between TIMTMP and time Date: Fri, 25 Apr 2003 11:38:06 +0200 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_0012_01C30B1F.23770440" 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 X-Spam-Status: No, hits=-98.6 required=5.8 tests=AWL,OUTLOOK_FW_MSG,SPAM_PHRASE_03_05,USER_AGENT_OE, USER_IN_WHITELIST version=2.43 X-Spam-Level: This is a multi-part message in MIME format. ------=_NextPart_000_0012_01C30B1F.23770440 Content-Type: text/plain; charset="windows-1255" Content-Transfer-Encoding: quoted-printable Hi, I am running MD with DISCOVER/Accelrys.=20 I would like to use the "TIMTMP" parameter for simulated annealing. There should be a formula for the ration between TIMTMP and=20 time, or number of iterations. How do you pick the time for moving from T1 to T2 ? I will summarize for the list. Thanks for your help, Ilanit Mymoni Molecular Modeling Lab Dept. of Medicinal Chemistry The Hebrew University of Jerusalem=20 ------=_NextPart_000_0012_01C30B1F.23770440 Content-Type: text/html; charset="windows-1255" Content-Transfer-Encoding: quoted-printable
 
Hi,

I am running MD with =20 DISCOVER/Accelrys.
I would like to use the "TIMTMP" parameter=20 for
simulated annealing.
There should be a formula for the ration = between=20 TIMTMP and
time, or number of iterations. How do you pick the time=20 for
moving from T1 to T2 ?  I will summarize for the = list.

Thanks=20 for your help,

Ilanit Mymoni
Molecular Modeling Lab
Dept. = of=20 Medicinal Chemistry
The Hebrew University of Jerusalem=20
------=_NextPart_000_0012_01C30B1F.23770440-- From chemistry-request@server.ccl.net Fri Apr 25 06:16:43 2003 Received: from spmail.yonsei.ac.kr ([165.132.15.11]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h3PAGca14563 for ; Fri, 25 Apr 2003 06:16:39 -0400 Received: from [165.132.143.173] (lsk@bmdrc.org) by spmail.yonsei.ac.kr (Terrace MailWatcher) with ESMTP id 2003042519:15:00:744825.11767.57401 for ; Fri, 25 Apr 2003 19:15:00 +0900 (KST) Message-ID: <007a01c30b13$b54be540$ad8f84a5@cheminfo> From: "Sung Kwang Lee" To: , Subject: Announcement : e-Drug Discovery Symposium Date: Fri, 25 Apr 2003 19:16:13 +0900 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_0075_01C30B5F.235FDEB0" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2800.1158 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1165 This is a multi-part message in MIME format. ------=_NextPart_000_0075_01C30B5F.235FDEB0 Content-Type: text/plain; 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h3PM89a29914 for ; Fri, 25 Apr 2003 18:08:09 -0400 Received: from wag.caltech.edu (DHCP-26-219 [131.215.26.219]) by igor.wag.caltech.edu (8.9.3/8.9.3) with ESMTP id PAA3471920 for ; Fri, 25 Apr 2003 15:08:09 -0700 (PDT) Date: Fri, 25 Apr 2003 15:08:08 -0700 Mime-Version: 1.0 (Apple Message framework v552) Content-Type: text/plain; charset=US-ASCII; format=flowed Subject: Slater basis sets From: Richard Muller To: chemistry@ccl.net Content-Transfer-Encoding: 7bit Message-Id: <65924360-776A-11D7-9FBB-000393B63452@wag.caltech.edu> X-Mailer: Apple Mail (2.552) I'm doing some QMC calculations in which I would like to use Slater (rather than Gaussian) basis sets. Can anyone recommend a good reference for STO basis sets of different quality? I have the STO basis sets that were used for the STO-NG (which can be found in Hehre, Stewart, Pople JCP 51,2657 (1969), and Hehre, Ditchfield, Stewart, Pople JCP 52, 2769 (1970)), but I don't have any others. Can any of the CCLers out there point me to a good place to look? Thanks in advance. Rick Rick Muller rpm@wag.caltech.edu http://wag.caltech.edu/home/rpm