From chemistry-request@ccl.net Fri Oct 8 00:41:42 2004 Received: from gveu50.emea.givaudan.com (mail-external3.givaudan.com [57.66.141.4]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i985fgTM012734; Fri, 8 Oct 2004 00:41:42 -0500 To: Joe Patrick Cc: chemistry)at(ccl.net, "Computational Chemistry List" Subject: Re: CCL:HyperChem MIME-Version: 1.0 X-Mailer: Lotus Notes Release 5.0.11 July 24, 2002 Message-ID: From: andras.borosy)at(givaudan.com Date: Fri, 8 Oct 2004 07:53:00 +0200 X-MIMETrack: Serialize by Router on gvedoh01/H/Givaudan(Release 5.0.12 |February 13, 2003) at 08/10/2004 07:53:08, Serialize complete at 08/10/2004 07:53:08 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id i985fgTM012735 Dear Mr. Patrick, HyperChem is incredibly slow (both Windows and IRIX version). Sincerely, Dr. Andras Borosy Seniour Scientist Delivery Systems, Fragrance Research Givaudan Schweiz AG Ueberlandstr. 138 8600 D|bendorf Switzerland tel: + 41-1-8242164 fax: +41-1-8242926 e-mail: andras.borosy)at(givaudan.com Joe Patrick Sent by: "Computational Chemistry List" 07.10.2004 20:17 To: chemistry)at(ccl.net cc: Subject: CCL:HyperChem Good Day, I work for Hypercube, Inc. makers of HyperChem. We would like to hear opinoins from CCL in regards to our software. If you have any experience with or comments about the software, please contact me at patrick)at(hyper.com. Thank you for your time. Best Regards, Joe Patrick -= This is automatically added to each message by the mailing script =- To send e-mail to subscribers of CCL put the string CCL: on your Subject: line and send your message to: CHEMISTRY)at(ccl.net Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST)at(ccl.net HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs If your mail is bouncing from CCL.NET domain send it to the maintainer: Jan Labanowski, jlabanow)at(nd.edu (read about it on CCL Home Page) -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ From chemistry-request@ccl.net Fri Oct 8 08:07:06 2004 Received: from gateout01.mbox.net (gateout01.mbox.net [165.212.64.21]) by server.ccl.net (8.12.8/8.12.8) with SMTP id i98D746Z010925 for >server.ccl.net>; Fri, 8 Oct 2004 08:07:04 -0500 Received: from gateout01.mbox.net (165.212.64.21) by gateout01.mbox.net with SMTP; 8 Oct 2004 13:18:29 -0000 Received: from gw2.EXCHPROD.USA.NET [165.212.116.254] by gateout01.mbox.net via smtad (C8.MAIN.3.16w); Fri, 08 Oct 2004 13:18:29 GMT X-USANET-From: 165.212.116.254 IN daniel.tackley<>intertek.com gw2.EXCHPROD.USA.NET Received: from mail pickup service by gw2.EXCHPROD.USA.NET with Microsoft SMTPSVC; Fri, 8 Oct 2004 07:18:28 -0600 Received: from VS3.EXCHPROD.USA.NET ([10.116.208.132]) by gw2.EXCHPROD.USA.NET with Microsoft SMTPSVC(6.0.3790.0); Fri, 8 Oct 2004 07:18:26 -0600 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.3790.181 Content-Class: urn:content-classes:message MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----_=_NextPart_001_01C4AD39.4B370A86" Subject: Error with G03 cubegen utility Date: Fri, 8 Oct 2004 07:18:25 -0600 Message-ID: <5589B4D0C919DE438B75E4F987392F740FE440<>VS3.EXCHPROD.USA.NET> X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: Error with G03 cubegen utility thread-index: AcStOAs2krm9P+jQQtGmYPqHp/KdkQ== From: "Daniel Tackley CBE-ASG" >intertek.com> To: >gaussian.com> Cc: >server.ccl.net> X-OriginalArrivalTime: 08 Oct 2004 13:18:26.0509 (UTC) FILETIME=[4B86E7D0:01C4AD39] X-Spam-Status: No, hits=5.2 required=7.5 tests=EXCUSE_16,HTML_30_40, HTML_FONTCOLOR_UNKNOWN,HTML_MESSAGE,NO_RDNS2 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net This is a multi-part message in MIME format. ------_=_NextPart_001_01C4AD39.4B370A86 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Hi, =20 I am trying to generate molecular orbitals (HOMO and LUMO initially) = using the cubegen utility which ships with G03. On running the utility = using the following command line: =20 cubegen 0 mo=3DHOMO input.fch HOMO.cub 0 h =20 I get the following error: =20 DecCub-RdMO allocation failure: iend,mxcore =3D 8820000 6289358 Error termination via Lnk1e at ....... Segmentation fault =20 The molecule that I have optimised is quite large (192 atoms, 2100 basis = function, 3738 primitive gaussians). =20 I am running G03 version B5 and have tried the same command on both a = 32-bit linux install and a 64-bit IRIX install with the same error. =20 Does anyone have any ideas as to what the error may be due and how to = correct it. My initial thought was memory allocation and so I tried = changing the initial 0 in the command line but this had no effect at all = (no differences were seen when running th top command at the same time = to monitor memory allocation etc.). =20 Thanks for your help, =20 Daniel Tackley=20 =20 -- Dr Daniel Tackley Computational Chemistry Group Intertek ASG PO Box 42 Hexagon House Blackley Manchester, M9 8ZS, UK Tel: +44 (0)161 721 2541 Fax: +44 (0)161 721 1654 Email: daniel.tackley<>intertek.com >intertek.com> = =20 CONFIDENTIALITY NOTICE: The information contained in this electronic = message is intended ONLY for the confidential use of the above named = recipient(s) and may be subject to legal privilege. If the reader of = this message is not the intended recipient(s) or person responsible for = delivering it to the intended recipient(s), you are hereby notified that = you have received this communication in error and that any review, = dissemination, distribution, copying or use of this communication or the = information in it is strictly prohibited. If you have received this in = error, please notify the sender immediately by electronic mail at the = sender's address set forth above and destroy this electronic message. = Thank you. This email and any files transmitted with it are confidential and = intended solely for the use of the individual or entity to whom they are = addressed. If you have received this email in error please notify the = system manager. This message contains confidential information and is = intended only for the individual named. If you are not the named = addressee you should not disseminate, distribute or copy this e-mail. ------_=_NextPart_001_01C4AD39.4B370A86 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable =0A=

=0A=

Hi,

=0A=

I am trying to generate = molecular orbitals =0A= (HOMO and LUMO initially) using the cubegen utility which ships with = G03. On =0A= running the utility using the following command line:

=0A=

cubegen 0 mo=3DHOMO input.fch = HOMO.cub 0 =0A= h

=0A=

I get the following = error:

=0A=

DecCub-RdMO allocation = failure: iend,mxcore =0A= =3D 8820000 6289358

=0A=

Error termination via Lnk1e = at =0A= ......

=0A=

Segmentation = fault

=0A=

The molecule that I have = optimised is quite =0A= large (192 atoms, 2100 basis function, 3738 primitive = gaussians).

=0A=

I am running G03 version B5 = and have =0A= tried the same command on both a 32-bit linux install and a 64-bit = IRIX =0A= install with the same error.

=0A=

Does anyone have any ideas as = to what the =0A= error may be due and how to correct it. My initial thought was memory = allocation =0A= and so I tried changing the initial 0 in the command line but this had = no effect =0A= at all (no differences were seen when running th top command at the same = time to =0A= monitor memory allocation etc.).

=0A=

Thanks for your = help,

=0A=

Daniel = Tackley

=0A=

--
Dr Daniel Tackley
Computational Chemistry Group
Intertek = ASG
PO =0A= Box 42
Hexagon House
Blackley
Manchester, M9 8ZS, = UK
Tel: +44 =0A= (0)161 721 2541
Fax: +44 (0)161 721 1654
Email: = >intertek.com">daniel.tackley<>intertek.com

=0A=

CONFIDENTIALITY NOTICE: The information contained in this = electronic =0A= message is intended ONLY for the confidential use of the above named =0A= recipient(s) and may be subject to legal privilege. If the reader of = this =0A= message is not the intended recipient(s) or person responsible for = delivering it =0A= to the intended recipient(s), you are hereby notified that you have = received =0A= this communication in error and that any review, dissemination, = distribution, =0A= copying or use of this communication or the information in it is = strictly =0A= prohibited. If you have received this in error, please notify the sender =0A= immediately by electronic mail at the sender's address set forth above = and =0A= destroy this electronic message. Thank =0A= you.

This email and any files = transmitted with it are confidential and intended solely for the use of = the individual or entity to whom they are addressed. If you have = received this email in error please notify the system manager. This = message contains confidential information and is intended only for the = individual named. If you are not the named addressee you should not = disseminate, distribute or copy this e-mail.

------_=_NextPart_001_01C4AD39.4B370A86-- From chemistry-request@ccl.net Fri Oct 8 10:02:56 2004 Received: from mailbox.syr.edu (mailbox.syr.edu [128.230.18.5]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i98F2t6Z020930; Fri, 8 Oct 2004 10:02:55 -0500 Received: from [127.0.0.1] (esf020066.esf.edu [149.119.20.66]) by mailbox.syr.edu (8.12.10/8.12.10) with ESMTP id i98FEHOH002240; Fri, 8 Oct 2004 11:14:18 -0400 (EDT) Message-ID: <4166AEC5.40008^at^syr.edu> Date: Fri, 08 Oct 2004 11:14:13 -0400 From: "William T. Winter" Organization: Cellulose Reseach Foundation@SUNY-ESF User-Agent: Mozilla/5.0 (Windows; U; Windows NT 5.1; en-US; rv:1.7.2) Gecko/20040804 Netscape/7.2 (ax) X-Accept-Language: en-us, en MIME-Version: 1.0 To: Joe Patrick CC: chemistry^at^ccl.net, Computational Chemistry List Subject: Re: CCL:HyperChem References: In-Reply-To: Content-Type: multipart/alternative; boundary="------------070605010807050505030205" X-Spam-Status: No, hits=1.5 required=7.5 tests=HTML_20_30,HTML_MESSAGE, HTML_TITLE_EMPTY autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net This is a multi-part message in MIME format. --------------070605010807050505030205 Content-Type: text/plain; charset=us-ascii; format=flowed Content-Transfer-Encoding: 7bit Mr. Patrick The package is good for teaching molecular modeling, especially molecular mechanics and dynamics. The readable force field files are helpful in discussing the structure of molecular modeling. But the ability to use it as an instructional tool greatly benefits, in principle, from the floating license option and this, in my hands, has been a disaster both in terms of working and in terms of support. We bought a 5 user floating license pack with Hyperchem a few years ago. We attempted to install it on numerous machines around our department and found that, for no apparent reason, it ran on about 1/2 the machines and not on the others. The license server was on a PC under my control and in the worst case I was successful in accessing it from all but one of my own PCs despite the fact that all were running in the same operating system (windows98 back then) and had the same history of software installations, upgrades, etc. There was no discernible difference between the environments on the machines and all worked flawlessly in other internet applications. When I called Hyperchem and asked for help I got a rather dismissive answer at first and then was dismissed with an "I don't know". After several fruitless attempts to get it running on all machines (not simultaneously of course) I gave up and abandoned the computational chemistry course that I was developing. I like the "builders" and the polysaccharide one is relatively unique and appropriate to our needs. I have been advised that there is a new license server, but having invested so much time in the previous one, I am not all sure I want to bother trying again. For the record, I have worked with computers and computational chemistry since 1969 and had also set up the first internet server on my campus, nearly one year before my institution had its own. I mention this only to point out that I was not some neophyte who had never worked with installing and networking license servers for modeling packages or other large software elements before. William T. Winter, Professor of Chemistry >Joe Patrick >Sent by: "Computational Chemistry List" >07.10.2004 20:17 > > > To: chemistry^at^ccl.net > cc: > Subject: CCL:HyperChem > > >Good Day, > >I work for Hypercube, Inc. makers of HyperChem. > >We would like to hear opinoins from CCL in regards to our software. If >you have any experience with or comments about the software, please >contact me at patrick^at^hyper.com. > >Thank you for your time. > >Best Regards, >Joe Patrick > > ============================================================== Prof. W.T.Winter Tel: 315-470-6876 SUNY-ESF FAX: 315-470-6856 Polymer Research Institute and Chemistry Department E-Mail: wtwinter^at^syr.edu 121 E.C. Jahn Laboratory http://www.esf.edu/chemistry Syracuse, NY 13210 --------------070605010807050505030205 Content-Type: text/html; charset=us-ascii Content-Transfer-Encoding: 7bit Mr. Patrick
The package is good for teaching molecular modeling, especially molecular mechanics and dynamics. The readable force field files are helpful in discussing the structure of molecular modeling. But the ability to use it as an instructional tool greatly benefits, in principle, from the floating license option and this, in my hands, has been a disaster both in terms of working and in terms of support.
We bought a 5 user floating license pack with Hyperchem a few years ago. We attempted to install it on numerous machines around our department and found that, for no apparent reason, it ran on about 1/2 the machines and not on the others. The license server was on a PC under my control and in the worst case I was successful in accessing it > from all but one of my own PCs despite the fact that all were running in the same operating system (windows98 back then) and had the same history of software installations, upgrades, etc. There was no discernible difference between the environments on the machines and all worked flawlessly in other internet applications. When I called Hyperchem and asked for help I got a rather dismissive answer at first and then was dismissed with an "I don't know". After several fruitless attempts to get it running on all machines (not simultaneously of course) I gave up and abandoned the computational chemistry course that I was developing.

I like the "builders" and the polysaccharide one is relatively unique and appropriate to our needs.
I have been advised that there is a new license server, but having invested so much time in the previous one, I am not all sure I want to bother trying again.

For the record, I have worked with computers and computational chemistry since 1969 and had also set up the first internet server on my campus, nearly one year before my institution had its own. I mention this only to point out that I was not some neophyte who had never worked with installing and networking license servers for modeling packages or other large software elements before.

William T. Winter, Professor of Chemistry

Joe Patrick <patrick^at^hyper.com>
Sent by: "Computational Chemistry List" <chemistry-request^at^ccl.net>
07.10.2004 20:17

        To:     chemistry^at^ccl.net
        cc: 
        Subject:        CCL:HyperChem

Good Day,

I work for Hypercube, Inc. makers of HyperChem. 

We would like to hear opinoins from CCL in regards to our software.  If 
you have any experience with or comments about the software, please 
contact me at patrick^at^hyper.com.

Thank you for your time.

Best Regards,
Joe Patrick

signature ==============================================================
Prof. W.T.Winter                                                                      Tel: 315-470-6876
SUNY-ESF                                                  FAX: 315-470-6856
Polymer Research Institute and Chemistry Department E-Mail: wtwinter^at^syr.edu
121 E.C. Jahn Laboratory                                                         http://www.esf.edu/chemistry
Syracuse, NY 13210

--------------070605010807050505030205-- From chemistry-request@ccl.net Fri Oct 8 10:12:30 2004 Received: from um-exproto6.um.umsystem.edu (static-151046.static.umsystem.edu [207.160.151.46]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i98FCT6Z021722 for ; Fri, 8 Oct 2004 10:12:29 -0500 Received: from um-exproto8.um.umsystem.edu ([207.160.151.48]) by um-exproto6.um.umsystem.edu with Microsoft SMTPSVC(6.0.3790.0); Fri, 8 Oct 2004 10:23:56 -0500 Received: from mizzou.edu ([128.206.124.129]) by um-exproto8.um.umsystem.edu over TLS secured channel with Microsoft SMTPSVC(6.0.3790.0); Fri, 8 Oct 2004 10:23:56 -0500 Message-ID: <4166B127.6030104^at^mizzou.edu> Disposition-Notification-To: Lorant Janosi Date: Fri, 08 Oct 2004 10:24:23 -0500 From: Lorant Janosi User-Agent: Mozilla/5.0 (Windows; U; Windows NT 5.1; en-US; rv:1.4) Gecko/20030624 Netscape/7.1 (ax) X-Accept-Language: en-us, en, ro, hu MIME-Version: 1.0 To: Joe Patrick CC: Computational Chemistry List Subject: Re: CCL:HyperChem References: <4165884A.8060403^at^hyper.com> In-Reply-To: <4165884A.8060403^at^hyper.com> Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit X-OriginalArrivalTime: 08 Oct 2004 15:23:56.0027 (UTC) FILETIME=[D3782CB0:01C4AD4A] X-Spam-Status: No, hits=6.0 required=7.5 tests=FROM_HAS_MIXED_NUMS, IMPRONONCABLE_2,NO_RDNS2 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hello! I'm a Hyperchem user mostly because I needed ZINDO/S calculations with point charges included, and this was the only program I found able to perform this kind of calculation. The calculation's speed is 3-4 times slower than gaussian's ZINDO/S calculation (still acceptable to me since this is 20 seconds or so), but after the calculation is done, there is this long pause (not isosurface computation - I already ruled that out) - for more than a minute that I can't figure out. Maybe you can help me out. Or anyone at all. Thank you. Lori. Joe Patrick wrote: > Good Day, > > I work for Hypercube, Inc. makers of HyperChem. > We would like to hear opinoins from CCL in regards to our software. > If you have any experience with or comments about the software, please > contact me at patrick^at^hyper.com. > > Thank you for your time. > > Best Regards, > Joe Patrick > > > -= This is automatically added to each message by the mailing script =- > To send e-mail to subscribers of CCL put the string CCL: on your > Subject: line > and send your message to: CHEMISTRY^at^ccl.net > > Send your subscription/unsubscription requests to: > CHEMISTRY-REQUEST^at^ccl.net HOME Page: http://www.ccl.net | Jobs Page: > http://www.ccl.net/jobs > If your mail is bouncing from CCL.NET domain send it to the maintainer: > Jan Labanowski, jlabanow^at^nd.edu (read about it on CCL Home Page) > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > > > > > -- Lorant Janosi Graduate Student Department of Physics and Astronomy University of Missouri-Columbia Work: Home: 223 Physics Building 601 S Providence Rd. Apt.602G University Village Columbia, MO 65211 Columbia, MO 65203 Tel: (573) 884-6176 (573) 771-0322 Fax: (573) 882-4195 email: lj8q5^at^mizzou.edu From chemistry-request@ccl.net Fri Oct 8 09:42:38 2004 Received: from electra.cc.umanitoba.ca (electra.cc.umanitoba.ca [130.179.16.23]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i98Egb6Z019276 for >ccl.net>; Fri, 8 Oct 2004 09:42:37 -0500 Received: from hultin (hultin.chem.umanitoba.ca [130.179.48.60]) by electra.cc.umanitoba.ca (8.13.0/8.13.0) with SMTP id i98Es2CV029027 for >ccl.net>; Fri, 8 Oct 2004 09:54:03 -0500 (CDT) From: "Phil Hultin" >cc.umanitoba.ca> To: "Computational Chemistry List" >ccl.net> Subject: Hyperchem Date: Fri, 8 Oct 2004 09:54:03 -0500 Message-ID: >cc.umanitoba.ca> MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_005F_01C4AD1C.BE07AC80" X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook IMO, Build 9.0.6604 (9.0.2911.0) Importance: Normal X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1441 X-Spam-Status: No, hits=1.0 required=7.5 tests=HTML_30_40,HTML_MESSAGE autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net This is a multi-part message in MIME format. ------=_NextPart_000_005F_01C4AD1C.BE07AC80 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit I have used Hyperchem since version 4, on and off, mostly for teaching purposes. Overall, my conclusion is that Hyperchem is too slow and clunky to use for research, and too expensive to use for teaching. On the other hand, the GUI for Hyperchem 7 does have some nice features and it is easy to teach students how to set up calculations using it. Dr. Philip G. Hultin Associate Professor of Chemistry University of Manitoba Winnipeg, MB, Canada R3T 2N2 (vox) 204-474-9814 (fax) 204-474-7608 mailto:hultin<>cc.umanitoba.ca http://www.umanitoba.ca/chemistry/ ------=_NextPart_000_005F_01C4AD1C.BE07AC80 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

I have = used=20 Hyperchem since version 4, on and off, mostly for teaching=20 purposes.

Overall, my=20 conclusion is that Hyperchem is too slow and clunky to use for research, = and too=20 expensive to use for teaching.

On the = other hand,=20 the GUI for Hyperchem 7 does have some nice features and it is easy to = teach=20 students how to set up calculations using it.

Dr. Philip G. Hultin
Associate Professor of=20 Chemistry
University of Manitoba
Winnipeg, MB, Canada R3T = 2N2
(vox)=20 204-474-9814
(fax) 204-474-7608
>cc.umanitoba.ca">mailto:hultin<>cc.umanitoba.ca<= BR>http://www.umanitoba.ca/chemistry/

------=_NextPart_000_005F_01C4AD1C.BE07AC80-- From chemistry-request@ccl.net Fri Oct 8 12:46:56 2004 Received: from marge.bucknell.edu (marge.bucknell.edu [134.82.9.1]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i98Hkt6Z001173 for ; Fri, 8 Oct 2004 12:46:56 -0500 Received: from mayinga.bucknell.edu (mayinga.bucknell.edu [134.82.9.74]) by marge.bucknell.edu (8.12.11/8.12.11) with ESMTP id i98HwNoQ003304 for ; Fri, 8 Oct 2004 13:58:23 -0400 (EDT) Received: from antigen.bucknell.edu (antigen.bucknell.edu [134.82.9.20]) by mayinga.bucknell.edu (8.12.11/8.12.11) with ESMTP id i98HsWJq016873 for ; Fri, 8 Oct 2004 13:54:50 -0400 (EDT) Received: from WILLIAMS.bucknell.edu (williams.bucknell.edu [134.82.59.42]) by antigen.bucknell.edu (8.12.11/8.12.11) with ESMTP id i98HvL35023437 for ; Fri, 8 Oct 2004 13:57:25 -0400 (EDT) Message-Id: <5.1.0.14.2.20041008133740.03b45e78!at!mail.bucknell.edu> X-Sender: williams!at!mail.bucknell.edu X-Mailer: QUALCOMM Windows Eudora Version 5.1 Date: Fri, 08 Oct 2004 13:59:08 -0400 To: chemistry!at!ccl.net From: Brian Williams Subject: HyperChem Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii"; format=flowed X-MailScanner: Found to be clean X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Let me add my $0.02 regarding HyperChem. While respecting Professor Winter's experiences, I have to say that my and my colleagues experience using HyperChem in smaller upper level P-Chem classes is more favorable. We too bought the five license package and installed this on Windows based computers, admittedly all more or less exactly the same. While our ISR staff did have to struggle a bit during the first installation, once we got it working it remained very usable. Where we have had the most difficulty is when our ISR people decide to completely re-install everything (as they seem to do periodically around here) and forget to re-install the HyperChem. The main problem, I think, with the site licensing relates to how an individual computer using the site license goes about finding permission to do so. Our ISR staff did finally have to do a little messing around to overcome this problem, so that all the computers using HyperChem knew where to look to get permission. I don't consider myself to be a real computer jock, so I don't know the technical details of exactly what they did, but this seemed to cure most of the problems (except of course, when they forget to re-install it after their maintenance). Personally, I like the interface on HyperChem better than that on Spartan or GaussView, but this is probably a matter of individual taste. We have used HyperChem in P-Chem and BioPchem classes to illustrate normal mode vibrations and Ramachandran plot type information for simple model peptides, and I have also used it in an upper level seminar class on computational chemistry. Student response has been uniformly favorable-in fact, once they see it, some students start to try to use it on their own for other classes or projects. In short, I like the product; I would agree with that from what I have seen, many higher level computations do take longer than with Gaussian. Instructors interested in using computational chemistry in teaching might also wish to check out the work being done at Hope College with respect to Gaussian. I don't remember the individual's name, but I believe there is a Web based package to allow easier student use in conjunction with lab or homework type exercises. Brian From chemistry-request@ccl.net Fri Oct 8 18:01:54 2004 Received: from chla.usc.edu (chl179129.usc.edu [128.125.179.129]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i98N1rP7022844 for ; Fri, 8 Oct 2004 18:01:53 -0500 Received: from 10.3.1.165 by chla.usc.edu with ESMTP (CHLA SMTP Relay ( MMS v5.6.0)); Fri, 08 Oct 2004 16:12:59 -0700 X-Server-Uuid: 3F66CE27-8E7A-45D4-9872-50BC1A7F95DE Received: by ntsmtp01.chla.usc.edu with Internet Mail Service ( 5.5.2653.19) id <4FRQH00Z>; Fri, 8 Oct 2004 16:12:59 -0700 Message-ID: <73564B8DE398D61180500008C75D7E4908A5F333@NTMAIL03> From: "Pandey, Jaya" To: "'chemistry=at=ccl.net'" Subject: Screening rate and hit rate Date: Fri, 8 Oct 2004 16:12:52 -0700 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2653.19) X-WSS-ID: 6D79C1711VS950625-01-01 Content-Type: text/plain Content-Transfer-Encoding: 7bit X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hi All, Can someone explain to me the terms screening rate and hit rate in terms of drug discovery? Thanks Jaya