From chemistry-request@server.ccl.net Fri Feb 9 05:32:34 2001 Received: from dsa.mpi-muelheim.mpg.de (dsa.mpi-muelheim.mpg.de [192.108.70.121]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f19AWXw19131 for ; Fri, 9 Feb 2001 05:32:33 -0500 Received: from mpi-muelheim.mpg.de ([172.17.8.148]) by dsa.mpi-muelheim.mpg.de (8.11.0/8.11.0) with ESMTP id f19AWWk18688 for ; Fri, 9 Feb 2001 11:32:32 +0100 (MET) Message-ID: <3A821423.E167AFF4@mpi-muelheim.mpg.de> Date: Thu, 08 Feb 2001 11:36:03 +0800 From: Zhongfang Chen X-Mailer: Mozilla 4.72 [en] (Win98; U) X-Accept-Language: en MIME-Version: 1.0 To: CHEMISTRY@ccl.net Subject: from Chen Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear all CCLers, Does anyone know the experimental NMR values of dodecahedrane(C20H20), this cage structure exists and well known, but I have not find the NMR experimental results up to now Thanks in advance! Dr. Z. Chen From chemistry-request@server.ccl.net Fri Feb 9 07:20:24 2001 Received: from mail-a.bcc.ac.uk (mail-a.bcc.ac.uk [144.82.100.21]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f19CKNw20777 for ; Fri, 9 Feb 2001 07:20:23 -0500 Received: from ucl.ac.uk (actually host chlorine.chem.ucl.ac.uk) by mail-a.bcc.ac.uk with SMTP (Mailer) with ESMTP; Fri, 9 Feb 2001 12:20:19 +0000 Sender: mb@ucl.ac.uk Message-ID: <3A83E079.D11C8AFB@ucl.ac.uk> Date: Fri, 09 Feb 2001 12:20:09 +0000 From: Michael Brunsteiner Organization: University College London X-Mailer: Mozilla 4.7C-SGI [en] (X11; I; IRIX64 6.5 IP30) X-Accept-Language: en MIME-Version: 1.0 CC: CHEMISTRY@ccl.net Subject: modelling of inorganic crystals References: <3A821423.E167AFF4@mpi-muelheim.mpg.de> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit dear all, i am looking for references for: - model potentials and forcefield parameters for (classical) modelling of inorganic salts - (possibly review) articles about the derivation and the theoretical background of such forcefields - ways to get (transferable??) parameters via theoretical calculations rather than empirical fitting thank you in advance for any hints! cheers Michael =================================================== Debug is human, de-fix divine. --------------------------------------------------- Michael Brunsteiner Centre for Theoretical and Computational Chemistry University College London mailto:m.brunsteiner@ucl.ac.uk, http://www.ucl.ac.uk/~uccambr/ --------------------------------------------------- From chemistry-request@server.ccl.net Fri Feb 9 09:25:53 2001 Received: from kafka.net.nih.gov (kafka.net.nih.gov [165.112.130.10]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f19EPrw22544 for ; Fri, 9 Feb 2001 09:25:53 -0500 Received: from helix.nih.gov (mgcct1.nci.nih.gov [129.43.27.101]) by kafka.net.nih.gov (8.10.1/8.10.1) with ESMTP id f19EPp202431; Fri, 9 Feb 2001 09:25:51 -0500 (EST) Sender: yuntang@kafka.net.nih.gov Message-ID: <3A840B33.5FC39CD2@helix.nih.gov> Date: Fri, 09 Feb 2001 10:22:27 -0500 From: Yun Tang Organization: National Cancer Institute X-Mailer: Mozilla 4.61C-SGI [en] (X11; I; IRIX 6.5 IP32) X-Accept-Language: en MIME-Version: 1.0 To: Iraj Daizadeh CC: chemistry@ccl.net Subject: Re: CCL:prions References: <20010208212235.27771.qmail@web6203.mail.yahoo.com> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Iraj Daizadeh wrote: > > Dear CCL. > > I was wondering what computational work > has been performed in prions. A project > on this is of most relevance due to the > mad cow follies... > > Any thoughts? > > Thanks, Iraj. > Hi, as I know, there are a couple of molecular dynamics simulations done on prion protein: Billeter M, Wuthrich K The prion protein globular domain and disease-related mutants studied by molecular dynamics simulations ARCH VIROL 251-263 Suppl. 16 2000 Zuegg J, Gready JE Molecular dynamics simulation of human prion protein including both N-linked oligosaccharides and the GPI anchor GLYCOBIOLOGY 10: (10) 959-974 OCT 2000 Zuegg J, Greedy JE Molecular dynamics simulations of human prion protein: Importance of correct treatment of electrostatic interactions BIOCHEMISTRY-US 38: (42) 13862-13876 OCT 19 1999 Hope helpful, Yun -- *********************************************************** Dr. Yun TANG Laboratory of Medicinal Chemistry NCI-FCRDC, Building 376, Room 205A Tel: 301-846-5974 376 Boyles Street Fax: 301-846-6033 Frederick, MD 21702 E-Mail: yuntang@helix.nih.gov *********************************************************** From chemistry-request@server.ccl.net Fri Feb 9 09:43:04 2001 Received: from mserve1.acs.ucalgary.ca (postfix@mserve1.acs.ucalgary.ca [136.159.34.51]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f19Eh3w22931 for ; Fri, 9 Feb 2001 09:43:03 -0500 Received: from ucalgary.ca (acs1.acs.ucalgary.ca [136.159.34.221]) by mserve1.acs.ucalgary.ca (Postfix) with ESMTP id CB7391229; Fri, 9 Feb 2001 07:43:02 -0700 (MST) Received: from localhost (patchkov@localhost) by ucalgary.ca (AIX4.3/8.9.3/8.8.8) with ESMTP id HAA119156; Fri, 9 Feb 2001 07:43:02 -0700 Date: Fri, 9 Feb 2001 07:42:56 -0700 (MST) From: Serguei Patchkovskii X-Sender: patchkov@acs1.acs.ucalgary.ca To: Zhongfang Chen Cc: CHEMISTRY@ccl.net Subject: Re: CCL:from Chen In-Reply-To: <3A821423.E167AFF4@mpi-muelheim.mpg.de> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Thu, 8 Feb 2001, Zhongfang Chen wrote: > Does anyone know the experimental NMR values of dodecahedrane(C20H20), > this cage structure exists and well known, but I have not find the NMR > experimental results up to now Experimental C13 chemical shift in dodecahedrane is 66.9 ppm. See: E. Breitmaier, W. Voelter "Carbon-13 NMR Spectroscopy", 3rd edition, VCH Verlaggesellshaft mbH, Weinheim, FRG, 1987 /Serge.P --- Home page: http://www.cobalt.chem.ucalgary.ca/ps/ From chemistry-request@server.ccl.net Fri Feb 9 09:46:11 2001 Received: from prserv.net ([32.97.166.32]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f19EkAw23023 for ; Fri, 9 Feb 2001 09:46:11 -0500 Received: from attglobal.net (slip-32-101-131-157.in.us.prserv.net[32.101.131.157]) by prserv.net (out2) with SMTP id <2001020914454520205rbs4ue>; Fri, 9 Feb 2001 14:45:46 +0000 Message-ID: <3A83BF38.7BF50F63@attglobal.net> Date: Fri, 09 Feb 2001 09:58:16 +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: Plotting software Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit CCLers, Could someone suggest a source for a public domain [or inexpensive] plotting package for plotting spectra and stick plots on the same graph? It would be used under NT, and needs to be callable from fortran. Thanks ! John McKelvey From chemistry-request@server.ccl.net Fri Feb 9 15:07:27 2001 Received: from rutchem.rutgers.edu (rutchem.rutgers.edu [128.6.1.216]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f19K7Rw26217 for ; Fri, 9 Feb 2001 15:07:27 -0500 Received: from rutchem.rutgers.edu (pavia.rutgers.edu [128.6.28.99]) by rutchem.rutgers.edu (8.9.3/8.9.3) with ESMTP id PAA56885446; Fri, 9 Feb 2001 15:07:26 -0500 (EST) Sender: marczerw@rutchem.rutgers.edu Message-ID: <3A844C9B.357281AF@rutchem.rutgers.edu> Date: Fri, 09 Feb 2001 15:01:32 -0500 From: Margaret Czerw X-Mailer: Mozilla 4.7 [en] (X11; I; IRIX64 6.4 IP27) X-Accept-Language: en MIME-Version: 1.0 To: CCL Subject: newzmat Content-Type: multipart/alternative; boundary="------------59D1BFF26F4D17890F59B3A9" --------------59D1BFF26F4D17890F59B3A9 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi, I am trying to use newzmat to convert cartesian coordinates of a large molecule into z-matrix. After typing newzmat -icart Yb.com -ozmat Yb1.com ( where Yb.com is the g98 input file with cartesian coords. ) I am getting the following message : Illegal file or unit passed to FileIO. FileIO: IOper= 0 IFilNo(1)= 0 Len= 0 IPos= 0 Q= 1099511606664 Error termination in NtrErr: NtrErr Called from FileIO. Segmentation fault (core dumped) Any suggestions? Thanks Margaret -- Margaret Czerw Rutgers, The State University of New Jersey Wright-Rieman Laboratories, Chemistry 610 Taylor Road Piscataway, NJ 08854-8087 Phone: 732-445-5164 email: marczerw@rutchem.rutgers.edu http://members.tripod.com/~mczerw/index.html --------------59D1BFF26F4D17890F59B3A9 Content-Type: text/html; charset=us-ascii Content-Transfer-Encoding: 7bit Hi,

I am trying to use newzmat to convert cartesian coordinates of a large molecule into z-matrix.  After typing
 
newzmat -icart Yb.com -ozmat Yb1.com ( where Yb.com is the g98 input file with cartesian coords. ) I am getting the following message :

Illegal file or unit passed to FileIO.
FileIO: IOper= 0 IFilNo(1)=     0 Len=           0 IPos=           0 Q=    1099511606664
 Error termination in NtrErr:
 NtrErr Called from FileIO.
Segmentation fault (core dumped)

Any suggestions?

Thanks
Margaret
 
  

-- 
                       
Margaret Czerw                                  
Rutgers, The State  University of New Jersey     
Wright-Rieman Laboratories, Chemistry             
610 Taylor Road                                  
Piscataway, NJ 08854-8087                            
Phone:  732-445-5164                                   
email:  marczerw@rutchem.rutgers.edu                   
http://members.tripod.com/~mczerw/index.html
  --------------59D1BFF26F4D17890F59B3A9--