From JOUBERT@physnet.phys.wits.ac.za Mon Oct 24 02:20:26 1994 Received: from caesar for JOUBERT@physnet.phys.wits.ac.za by www.ccl.net (8.6.9/930601.1506) id CAA12607; Mon, 24 Oct 1994 02:09:54 -0400 Received: from physnet.phys.wits.ac.za ([146.141.20.41]) by caesar (5.0/SMI-SVR4) id AA13325; Mon, 24 Oct 1994 08:05:30 +0200 Received: from PHYSNET/SpoolDir by physnet.phys.wits.ac.za (Mercury 1.12); Mon, 24 Oct 94 8:12:59 GMT +2:00 Received: from SpoolDir by PHYSNET (Mercury 1.12); Mon, 24 Oct 94 8:12:52 GMT +2:00 From: "Daniel " Organization: Wits University Physics Dept. To: chemistry@ccl.net Date: Mon, 24 Oct 1994 08:12:48 GMT + 2:00 Subject: ESSL Routines X-Pmrqc: 1 Return-Receipt-To: "Daniel " Priority: normal X-Mailer: Pegasus Mail/Windows (v1.11a) Message-Id: <41B856322D@physnet.phys.wits.ac.za> content-length: 654 Hi Netters Does anyone where to obtain the IBM Engineering and Scientific Subroutine Library Routines? I am interested in the Complex Hermitian Matrix diagonalisation and Fast Fourier Transform routines both of which are supposed to be very efficient. Thank you Daniel Joubert ********************************************************************** Daniel Joubert Department of Physics University of the Witwatersrand P O Wits 2050 Johannesburg South Africa Phone: 27-11-7162059 (international) Fax: 27-11-3398262 (international) e-mail: joubert@physnet.phys.wits.ac.za ********************************************************************** From sanja@indigo.irb.hr Mon Oct 24 04:20:28 1994 Received: from indigo.irb.hr for sanja@indigo.irb.hr by www.ccl.net (8.6.9/930601.1506) id EAA13350; Mon, 24 Oct 1994 04:08:44 -0400 From: Received: by indigo.irb.hr (920330.SGI/920502.SGI) for CHEMISTRY@ccl.net id AA13711; Mon, 24 Oct 94 09:09:00 +0200 Date: Mon, 24 Oct 94 09:09:00 +0200 Message-Id: <9410240709.AA13711@indigo.irb.hr> To: CHEMISTRY@ccl.net Subject: bond_order Hy netters, I am interested in calculating pi bond order. Any references on subject will be wellcome. Thank you. Sincerely, Sanja Sekusak ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Sanja Sekusak Rudjer Boskovic Institute Phone: (385-41) 46 10 89 P.O.B. 1016 Fax: (385-41) 27 26 48 Zagreb, Croatia E-mail: sanja@indigo.irb.hr ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ From medven@olimp.irb.hr Mon Oct 24 07:20:32 1994 Received: from olimp.irb.hr for medven@olimp.irb.hr by www.ccl.net (8.6.9/930601.1506) id GAA14216; Mon, 24 Oct 1994 06:22:11 -0400 From: Received: by olimp.irb.hr (MX V4.1 VAX) id 59; Mon, 24 Oct 1994 11:21:50 MET-DST Date: Mon, 24 Oct 1994 11:21:49 MET-DST To: CHEMISTRY@ccl.net Message-ID: <009866B9.E71324B4.59@olimp.irb.hr> Subject: Radical_HOMO/SOMO_problem Dear netters, I optimized the geometry of OH radical by applying 2 methods: a) semiempirical AM1 method, UHF level of theory b) ab initio, UMP2 and QCISD(T)/6-311+G(2d,p) The problem is that the eigenvalue of the highest alpha spin orbital containing the unpaired electron is lower than the eigenvalue of the highest beta spin orbital. According to the Koopmans' theorem, the ionization potential is then given as the negative of the highest orbital, being beta spin orbital in this case. Does someone has the idea how to interpret these results? Zeljka Medven Rugjer Boskovic Institute Bijenicka 54, POB 1016 HR-41001 Zagreb, CROATIA e-mail:MEDVEN@OLIMP.IRB.HR fax:(385-41) 27 26 48 phone:(385-41) 46 10 89 From czernek@chemi.muni.cz Mon Oct 24 12:21:52 1994 Received: from aragorn.ics.muni.cz for czernek@chemi.muni.cz by www.ccl.net (8.6.9/930601.1506) id LAA20390; Mon, 24 Oct 1994 11:59:22 -0400 Received: from bilbo.chemi.muni.cz by aragorn.ics.muni.cz with SMTP id AA25958 (5.67a8/IDA-1.4.4 for ); Mon, 24 Oct 1994 16:58:36 +0100 Received: by bilbo.chemi.muni.cz id AA06293 (5.67a/IDA-1.4.4 for chemistry@ccl.net); Mon, 24 Oct 1994 16:55:13 +0100 Message-Id: <199410241555.AA06293@bilbo.chemi.muni.cz> Subject: RMS FITTING To: chemistry@ccl.net Date: Mon, 24 Oct 1994 16:55:12 +0100 (MET) From: Jiri Czernek Cc: czernek@chemi.muni.cz (Jiri Czernek) X-Mailer: ELM [version 2.4 PL21] Content-Type: text Content-Length: 648 Dear Netters , I ask you to send me *ANY* informations about theoretical (methods based on matrix calculations, Lagrange's multipliers, ...) and practical (i.e. about respective programs) aspects of (root-mean-squared) FITTING of two rigid structures (best matching of their coordinates). I've written my own program and I'm going to test it. Well, I'd be glad to have a possibility to discuss with you the matter generally and/or the method, implementation, etc. I used Thank you in advance. Cordially , czernek@chemi.muni.cz From djh@ccl.net Mon Oct 24 13:20:35 1994 Received: from xipe.ccl.net for djh@ccl.net by www.ccl.net (8.6.9/930601.1506) id NAA21205; Mon, 24 Oct 1994 13:06:29 -0400 From: David Heisterberg Received: for djh@ccl.net by xipe.ccl.net (8.6.9/920428.1525) id NAA00364; Mon, 24 Oct 1994 13:06:28 -0400 Date: Mon, 24 Oct 1994 13:06:28 -0400 Message-Id: <199410241706.NAA00364@xipe.ccl.net> To: chemistry@ccl.net Subject: RE: RMS FITTING Content-Length: 807 Jiri Czernek writes: >I ask you to send me *ANY* informations about theoretical (methods based on >matrix calculations, Lagrange's multipliers, ...) and practical (i.e. about >respective programs) aspects of > (root-mean-squared) FITTING of two rigid structures Just a reminder that there are C and Fortran programs to do this type of fitting, available on the CCL ftp server in /pub/chemistry/software/SOURCES/C/quaternion-mol-fit and /ftp/pub/chemistry/software/SOURCES/FORTRAN/fitest using a rather nice algorithm, if I do say so myself. -- David J. Heisterberg (djh@ccl.net) Gee, it's so beautiful, I gotta The Ohio Supercomputer Center give somebody a sock in the jaw. Columbus, Ohio -- Little Skippy (Percy Crosby) From chamilto@magnus.acs.ohio-state.edu Mon Oct 24 15:20:36 1994 Received: from beauty.magnus.acs.ohio-state.edu for chamilto@magnus.acs.ohio-state.edu by www.ccl.net (8.6.9/930601.1506) id OAA23450; Mon, 24 Oct 1994 14:33:50 -0400 Received: from localhost by beauty.magnus.acs.ohio-state.edu (8.6.4/4.940426) id OAA23862; Mon, 24 Oct 1994 14:33:47 -0400 From: Craig D Hamilton Message-Id: <199410241833.OAA23862@beauty.magnus.acs.ohio-state.edu> Subject: PC Molecular Modelling To: chemistry@ccl.net Date: Mon, 24 Oct 1994 14:33:43 -0400 (EDT) X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 252 Does anyone know of MSWindows based molecular modeling programs that will provide high quality color hard copies of ball and stick molecules? We have a color bubble jet printer. Thanks in advance, Chuck chamilto@magnus.acs.ohio-state.edu From grechtst@pepvax.pepperdine.edu Mon Oct 24 15:25:53 1994 Received: from pepvax.pepperdine.edu for grechtst@pepvax.pepperdine.edu by www.ccl.net (8.6.9/930601.1506) id PAA24182; Mon, 24 Oct 1994 15:08:57 -0400 Received: by pepvax.pepperdine.edu (5.65c/IDA-1.4.4/Pep-5.1) id AA12912 for chemistry@ccl.net; Mon, 24 Oct 1994 12:09:21 -0700 From: Gregory Rechtsteiner Message-Id: <199410241909.AA12912@pepvax.pepperdine.edu> Subject: Fitting for Windows To: chemistry@ccl.net Date: Mon, 24 Oct 94 12:09:20 PDT X-Mailer: ELM [version 2.3 PL11] Hello: Is there a program that will fit a sigmoid shape plot (for windows?). I have a demo of ORIGIN that does it, but I need a presentation graphic and the demo prints a disclaimer on all graphs. Does a demo exist that does not do this? If so, can you let me know or uuencode and send it to me. I need the graph soon and do not have time to wait for my order from Microcal for ORIGIN. Thank you for your help. gregory -- -------------------------------------------------------------------------------- Gregory A. Rechtsteiner Pepperdine University Research Assistant 24255 PCH # 572 Fax: 310.456.4314 (work) Malibu, CA. 90263 grechtst@pepvax.pepperdine.edu / grechtst@netcom.com -------------------------------------------------------------------------------- From feng@lisboa.ks.uiuc.edu Mon Oct 24 22:20:43 1994 Received: from lisboa.ks.uiuc.edu for feng@lisboa.ks.uiuc.edu by www.ccl.net (8.6.9/930601.1506) id WAA04439; Mon, 24 Oct 1994 22:17:00 -0400 Received: from leipzig by lisboa.ks.uiuc.edu (NX5.67d/NX3.0M_A) id AA28417; Mon, 24 Oct 94 21:19:27 -0500 From: Zhou Feng Message-Id: <9410250219.AA28417@lisboa.ks.uiuc.edu> Received: by leipzig.ks.uiuc.edu (NX5.67d/NX3.0X) id AA27514; Mon, 24 Oct 94 21:19:26 -0500 Date: Mon, 24 Oct 94 21:19:26 -0500 Received: by NeXT.Mailer (1.100) Received: by NeXT Mailer (1.100) To: CHEMISTRY@ccl.net Subject: particel insertion method Reply-To: feng@lisboa.ks.uiuc.edu Hi: I am doing a simple calculation on the solvation energy of lipid head groups in the membrane--protein system, and would be interested if some one could tell me where to find some basic references for the particle insertion method for free energy calculation. The method that I am using for the free energy (mostly due to electrostatic interactions ) is the following: perform a simulation 1 for the system with charge set A, and perform another simulation 2 with charge set B. Then, calculate the energy difference of changing the charges from A to B using trajectories from simulation 1 to obtain e1 (A->B), and similarly calculate the energy difference using trajectory 2 e2(A->B). Finally, calculate the free energy from the average of these two. I wonder whether anybody has used this kind of method before and whether this is a reasonably accurate method to use for solvation energy calculations. I will collect the information I get and post a summary. Thanks. Feng