From chemistry-request@server.ccl.net Wed Jul 12 10:25:11 2000 Received: from marvin.cup.uni-muenchen.de (root@marvin.cup.uni-muenchen.de [141.84.252.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA17713 for ; Wed, 12 Jul 2000 10:25:00 -0400 Date: Wed, 12 Jul 2000 16:21:25 +0200 (MEST) From: Stefan Seidler To: chemistry@ccl.net Subject: logp database Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII > I would appreciate any help to find a database of common molecules > (such as drugs or natural product) and their logP. XLOGP (Wang JCICS (1997) 615) ftp://ftp2.ipc.pku.edu.cn/pub/software/xlogp/ (1830 cmpds) SciLogPultra http://www.scivision.com/Products/logP/SciLogPultra.html (sample database of 1000 cmpds included in upgrade binary) http://www.scivision.com/gProdPage/tReviews/SciLogPUltra/TestYourOwn.html Stefan Stefan.Seidler@cup.uni-muenchen.de From chemistry-request@server.ccl.net Wed Jul 12 11:43:40 2000 Received: from correo.uchile.cl (root@correo.uchile.cl [146.83.12.3]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA18194 for ; Wed, 12 Jul 2000 11:43:38 -0400 Received: from abello.dic.uchile.cl (root@abello.dic.uchile.cl [146.83.12.19]) by correo.uchile.cl (8.9.3/8.9.3) with ESMTP id LAA03356 for ; Wed, 12 Jul 2000 11:42:25 -0400 (CST) Received: from aleiva (californio.ciencias.uchile.cl [146.83.58.147]) by abello.dic.uchile.cl (8.9.3/8.9.3) with SMTP id LAA11891 for ; Wed, 12 Jul 2000 11:42:28 -0400 (CST) X-Authentication-Warning: abello.dic.uchile.cl: Host californio.ciencias.uchile.cl [146.83.58.147] claimed to be aleiva Message-ID: <001001bfec18$26a91a50$933a5392@ciencias.uchile.cl> From: =?iso-8859-1?Q?Manuel_Andr=E9s_Leiva_Guzm=E1n?= To: Subject: SCAN AND POP Date: Wed, 12 Jul 2000 11:45:05 -0400 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_000D_01BFEBF6.9F776F30" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.00.2919.6600 Disposition-Notification-To: =?iso-8859-1?Q?Manuel_Andr=E9s_Leiva_Guzm=E1n?= X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2919.6600 This is a multi-part message in MIME format. ------=_NextPart_000_000D_01BFEBF6.9F776F30 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable HI CCL'ERS ONE QUESTION: HOW IS POSSIBLE OBTAIN THE CHARGE ANALISIS IN EACH POINT WHEN USE THE = SCAN KEYWORD? THANK FOR YOUR HELP ------=_NextPart_000_000D_01BFEBF6.9F776F30 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
HI CCL'ERS
 
ONE QUESTION:
 
HOW IS POSSIBLE OBTAIN THE CHARGE = ANALISIS IN EACH=20 POINT WHEN USE THE SCAN KEYWORD?
 
 
THANK FOR YOUR = HELP
------=_NextPart_000_000D_01BFEBF6.9F776F30-- From chemistry-request@server.ccl.net Wed Jul 12 12:55:21 2000 Received: from correo.uchile.cl (root@correo.uchile.cl [146.83.12.3]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA19144 for ; Wed, 12 Jul 2000 12:55:14 -0400 Received: from ciencias.uchile.cl (ciencias.uchile.cl [146.83.59.109]) by correo.uchile.cl (8.9.3/8.9.3) with ESMTP id MAA10810; Wed, 12 Jul 2000 12:53:52 -0400 (CST) Received: from ecien (ecien [146.83.59.109]) by ciencias.uchile.cl (8.9.3/8.9.3) with ESMTP id MAA14586; Wed, 12 Jul 2000 12:54:17 -0400 (CST) Date: Wed, 12 Jul 2000 12:54:16 -0400 (CST) From: Eduardo Chamorro X-Sender: echamorr@ecien To: espec@uchile.cl cc: CHEMISTRY@ccl.net Subject: Scan and Pop Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII > HOW IS POSSIBLE OBTAIN THE CHARGE ANALISIS IN EACH POINT WHEN USE THE > SCAN KEYWORD? Dear Dr. Leiva, A way to treat this problem in the Gaussian package of programs is to specify non-standard routes using the keyword #NonStd. For example the following standard route "#hf/6-31g scan nosymm test" will produces the following secuence of execution: 1/38=1,60=1/1,8; 2/15=1,17=6,18=5,40=1/2; 3/5=1,6=6,11=9,25=1,30=1/1,2,3; 4//1; 5/5=2,38=4/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 1/60=1/8(1); 99/9=1/99; 2/15=1/2; 3/5=1,6=6,11=9,25=1,30=1/1,2,3; 4/5=5,16=2/1; 5/5=2,38=4/2; 1/60=1/8(-4); 99/9=1/99; This secuence must be then modified in order to produce the desired results (i.e, introducing the reference call to the link 601 as follow: #NonStd 1/38=1,60=1/1,8; 2/15=1,17=6,18=5,40=1/2; 3/5=1,6=6,11=9,25=1,30=1/1,2,3; 4//1; 5/5=2,38=4/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 1/60=1/8(1); 99/9=1/99; 2/15=1/2; 3/5=1,6=6,11=9,25=1,30=1/1,2,3; 4/5=5,16=2/1; 5/5=2,38=4/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 1/60=1/8(-5); 99/9=1/99; More information about non-standard routes can be found in the Chapter 3 of the Gaussian Users's Reference. I hope that this information could be useful to you. Best regards, Eduardo Chamorro ------------------------------------------------------ Eduardo E. Chamorro J. Grupo de Quimica Teorica Departamento de Quimica Facultad de Ciencias Universidad de Chile TEL: 56-2-6787261 FAX: 56-2-2713888 e-mail: echamorr@ciencias.uchile.cl URL: http://146.83.58.137 or http://astato.ciencias.uchile.cl ------------------------------------------------------- From chemistry-request@server.ccl.net Wed Jul 12 12:43:35 2000 Received: from mail.science.siu.edu (mail.science.siu.edu [131.230.107.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA19072 for ; Wed, 12 Jul 2000 12:43:35 -0400 Received: from tapas (131.230.99.83) by mail.science.siu.edu with SMTP (Eudora Internet Mail Server 2.2.2); Wed, 12 Jul 2000 11:42:59 -0500 Message-ID: <000b01bfec1e$95e8cfe0$5363e683@thchem.siu.edu> From: "Tapas Kar" To: =?iso-8859-1?Q?Manuel_Andr=E9s_Leiva_Guzm=E1n?= , References: <001001bfec18$26a91a50$933a5392@ciencias.uchile.cl> Subject: Re: CCL:SCAN AND POP Date: Wed, 12 Jul 2000 11:31:09 -0500 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_0008_01BFEBF4.ACE06D40" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.00.2314.1300 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2314.1300 This is a multi-part message in MIME format. ------=_NextPart_000_0008_01BFEBF4.ACE06D40 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable density=3Dcurrent in your route card will do the population analysis in = each steps of scan. __________________________________ Tapas Kar Department of Chemistry 1245 Lincoln Dr #146F Southern Illinois University Carbondale, IL 62901-4409 Tel: 618-453-6485 (Office)/6433(Lab) Fax:618-453-6408 Email: tapaskar@siu.edu tapas@risky3.thchem.siu.edu ----- Original Message -----=20 From: Manuel Andr=E9s Leiva Guzm=E1n=20 To: CHEMISTRY@ccl.net=20 Sent: Wednesday, July 12, 2000 10:45 AM Subject: CCL:SCAN AND POP HI CCL'ERS ONE QUESTION: HOW IS POSSIBLE OBTAIN THE CHARGE ANALISIS IN EACH POINT WHEN USE THE = SCAN KEYWORD? THANK FOR YOUR HELP ------=_NextPart_000_0008_01BFEBF4.ACE06D40 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
density=3Dcurrent in your route card = will do the=20 population analysis in each steps of scan.
__________________________________
Tapas Kar
Department of=20 Chemistry
1245 Lincoln Dr #146F
Southern Illinois=20 University
Carbondale, IL 62901-4409
 
Tel: 618-453-6485 (Office)/6433(Lab)
Fax:618-453-6408
 
Email: tapaskar@siu.edu
  &nbs= p;      =20 tapas@risky3.thchem.siu.edu
 
 
----- Original Message -----
From:=20 Manuel = Andr=E9s Leiva=20 Guzm=E1n
Sent: Wednesday, July 12, 2000 = 10:45=20 AM
Subject: CCL:SCAN AND POP

HI CCL'ERS
 
ONE QUESTION:
 
HOW IS POSSIBLE OBTAIN THE CHARGE = ANALISIS IN=20 EACH POINT WHEN USE THE SCAN KEYWORD?
 
 
THANK FOR YOUR=20 HELP
------=_NextPart_000_0008_01BFEBF4.ACE06D40-- From chemistry-request@server.ccl.net Wed Jul 12 17:49:16 2000 Received: from apicra.wanadoo.fr (smtp-rt-3.wanadoo.fr [193.252.19.155]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id RAA20414 for ; Wed, 12 Jul 2000 17:49:16 -0400 Received: from andira.wanadoo.fr (193.252.19.152) by apicra.wanadoo.fr; 12 Jul 2000 23:49:15 +0200 Received: from netcourrier.com (193.250.15.96) by andira.wanadoo.fr; 12 Jul 2000 23:49:14 +0200 Message-ID: <396CE7DF.7B0F3457@netcourrier.com> Date: Wed, 12 Jul 2000 23:49:19 +0200 From: Engel Garcin-Weiher X-Mailer: Mozilla 4.7 [fr] (Win98; I) X-Accept-Language: fr,en MIME-Version: 1.0 To: CHEMISTRY@ccl.net Subject: Dock 4.0 problem Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CClers and dock users, I am trying to use Dock 4.0 for flexible docking of a ligands database. But if the option "rank_ligand" is chosen, the program failed to produce the output mol2 file at the end. The last line in the ".out" file is: breadth_search: seed value inappropriate (-1) This problem does not appear for a rigid docking or if the ligands are not ranked. Any suggestions? thanks in advance. Engel. From chemistry-request@server.ccl.net Wed Jul 12 18:59:44 2000 Received: from correo.uchile.cl (root@correo.uchile.cl [146.83.12.3]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id SAA20691 for ; Wed, 12 Jul 2000 18:59:30 -0400 Received: from abello.dic.uchile.cl (root@abello.dic.uchile.cl [146.83.12.19]) by correo.uchile.cl (8.9.3/8.9.3) with ESMTP id SAA15609 for ; Wed, 12 Jul 2000 18:58:25 -0400 (CST) Received: from aleiva (californio.ciencias.uchile.cl [146.83.58.147]) by abello.dic.uchile.cl (8.9.3/8.9.3) with SMTP id SAA00788 for ; Wed, 12 Jul 2000 18:58:29 -0400 (CST) X-Authentication-Warning: abello.dic.uchile.cl: Host californio.ciencias.uchile.cl [146.83.58.147] claimed to be aleiva Message-ID: <000b01bfec55$101f8660$933a5392@ciencias.uchile.cl> From: =?iso-8859-1?Q?Manuel_Andr=E9s_Leiva_Guzm=E1n?= To: Subject: ZINDO AND CHARGE IN EXCITED STATE Date: Wed, 12 Jul 2000 19:01:07 -0400 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.00.2919.6600 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2919.6600 Dear CCLers: I have other question about pop analisys "How is possible or Is possible in a ZINDO/S-CIS calculation(G98WA.9 o A.7)obtein the charge in excited states?" Thank all again for your time Best regards Andres