From jkl@ccl.net Fri Aug 11 03:26:05 1995 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950810.1506) id DAA15116; Fri, 11 Aug 1995 03:19:52 -0400 Received: from krakow.ccl.net for jkl@ccl.net by bedrock.ccl.net (8.6.10/930601.1506) id DAA20807; Fri, 11 Aug 1995 03:19:51 -0400 From: Jan Labanowski Received: for jkl@ccl.net by krakow.ccl.net (8.6.10/920428.1525) id DAA01005; Fri, 11 Aug 1995 03:19:49 -0400 Date: Fri, 11 Aug 1995 03:19:49 -0400 Message-Id: <199508110719.DAA01005@krakow.ccl.net> To: chemistry@ccl.net Subject: CCL has problems (hopefully short) Cc: jkl@ccl.net Content-Length: 247 Dear Netters, We are changing mail domain here (for servicing the CCL traffic apart from the general OSC mail), and it is still not really working. Be patient, you will be rewarded in heaven {:-)} Your coordinator, Jan Labanowski jkl@ccl.net From jkl@ccl.net Fri Aug 11 03:41:06 1995 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950810.1506) id DAA15329; Fri, 11 Aug 1995 03:33:51 -0400 Received: from www.ccl.net for laaksone@csc.fi by bedrock.ccl.net (8.6.10/930601.1506) id DAA20965; Fri, 11 Aug 1995 03:33:50 -0400 Received: from finsun.csc.fi for laaksone@csc.fi by www.ccl.net (8.6.10/950810.1506) id DAA15325; Fri, 11 Aug 1995 03:33:48 -0400 Received: (from laaksone@localhost) by finsun.csc.fi (8.6.9/8.6.9+CSC-2.0) id KAA14607; Fri, 11 Aug 1995 10:33:47 +0300 Content-Transfer-Encoding: 8bit Date: Fri, 11 Aug 1995 10:33:46 +0300 (EET DST) From: Leif Laaksonen Subject: The "cube" keyword in Gaussian To: chemistry@ccl.net Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, I'm very sorry I'm pestering the whole list with my question but it looks as if I don't have any other alternative. We have a lot of customers who are using the GaussianXX program but we don't have too many tools for displaying the various properties GaussianXX produces. I want to plot the various properties produced by the "cube" keyword. Can anybody tell me why the reported atomic coordinates in the (formatted) checkpoint file differ from those in the (formatted) "cube" file? I don't see any reason why the molecule should be rotated before the density calculation?! I used the test example test257.com with the addition of "FormCheck=OptCart" to produce the checkpoint file. The atomic coordinates reported from the checkpoint file are: -1.26497203E+00 -7.44200832E-17 3.46449765E-01 -1.26497203E+00 -7.44200832E-17 2.16058671E+00 1.26497203E+00 7.44200832E-17 -5.48020537E-01 and the atomic coordinates reported from the "cube" file: 0.095021 1.308110 0.000000 -1.615363 1.912823 0.000000 0.095021 -1.375301 0.000000 Regards, -leif laaksonen Ps. If anybody has a more accurate manual about the various file formats GaussinXX is using, please let me know from where you have got it. The current User's reference manual is not too helpful if one wants to interface a program with the GaussianXX output. ------------------------------------------------------------------- Leif Laaksonen | Center for Scientific Computing | Phone: 358 0 4572378 P.O. Box 405 | Mobile: 358 400425203 FIN-02101 Espoo | Telefax: 358 0 4572302 FINLAND | Mail: Leif.Laaksonen@csc.fi ---------URL: http://laaksonen.csc.fi/leif.laaksonen.html---------- Tried to save the trees. Bought a plastic bag. The bottom fell out. It was a piece of crap. N. Young ------------------------------------------------------------------- From jkl@ccl.net Fri Aug 11 06:41:05 1995 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950810.1506) id GAA16485; Fri, 11 Aug 1995 06:36:07 -0400 Received: from mail0.iij.ad.jp for murakami@lab.takeda.co.jp by bedrock.ccl.net (8.6.10/930601.1506) id GAA22942; Fri, 11 Aug 1995 06:36:03 -0400 Received: from uucp0.iij.ad.jp (uucp0.iij.ad.jp [192.244.176.51]) by mail0.iij.ad.jp (8.6.12+2.4W/3.3W9-MAIL) with ESMTP id TAA01179 for ; Fri, 11 Aug 1995 19:36:02 +0900 Received: (from uucp@localhost) by uucp0.iij.ad.jp (8.6.12+2.4W/3.3W9-UUCP) with UUCP id TAA07870 for chemistry@ccl.net; Fri, 11 Aug 1995 19:36:01 +0900 Received: from C83009 by lab.takeda.co.jp (AIX 4.1/UCB 5.64/IIJ-U1.1) id AA24128; Fri, 11 Aug 1995 18:52:55 +0900 Date: Fri, 11 Aug 1995 18:52:55 +0900 Message-Id: <9508110952.AA24128@lab.takeda.co.jp> To: chemistry@ccl.net From: murakami@lab.takeda.co.jp (Morio Murakami) Subject: CCL:Summary of "MD calculation of biological membranes" Cc: murakami@lab.takeda.co.jp (Morio Murakami) Mime-Version: 1.0 Content-Type: text/plain; charset=iso-2022-jp X-Mailer: Eudora-J(1.3.8-J13) Dear CCLers: Here is the summary of my post a week ago nemed "MD calculation of biological membranes". Thanks to all the responses. Especially I wish to acknowledge useful imformation from Dr. C. Nick Hodge (The DuPont Merck Pharmaceutical Company), Dr. Liisa Laakkonen (City University of New York) and Dr. Aguinaldo Robinsoni (University of Califronia). My message is: > I would like to simulate this interaction and to calculate the >trajectories of the lipophilic molecules or amphiphilic molecules in >the membrane mimetic system, using the molecular dynamics (MD) >calculation. > Please inform me about the papers related to molecular > dynamics simulation of the membrane mimetic system. I have attached the abstarcts to the original informations. If you have comments on these references, please send a message to CCL. I plane to take a summer vacation on 8/11 - 8/16 at Kyoto in Japan. I will read these references, seeing the old temple's garden at Kyoto. After the vacation, I would like to send a great (?) message to CCL. The helpful references are as follows: ref.1 ---------------------------------------------------------------- Authors Richard M. Venable, Yuhong Zhang, Barry J. Hardy, Richard W. Pastor Tittle Molecular Dynamics Simulations of a Lipid Bilayer and of Hexadecane:An investigation od Membrane Fluidity Source Science, 262 (8 October), 223-226 (1993) Abstract Molecular dynamics simulation of a fluid-phase dipalmitoyl phosphatidylcholine lipid bilayers in water and of near hexadecane are reported and compared with nuclear magnetic resonance spin-lattice relaxation and quasi-elastic neutron scattering data. On the 100-picosecond time scale of the present simulations, there is effectively no difference in the reorientational dynamics of the carbons in the membrane interior and inpure hexadecane. Given that the calculated fast reorientational correlation times and the "microscopic" lateral diffusion of the lipids show excellent agreement with the experimental results, it is concluded that the aaparently high viscosity of the membrane is more closely related to molecular interactions on the surface rather than in the interior. ---------------------------------------------------------------- ref.2 ---------------------------------------------------------------- Authors Woolf TB. Roux B. Title MOLECULAR DYNAMICS SIMULATION OF THE GRAMICIDIN CHANNEL IN A PHOSPHOLIPID BILAYER Source Proceedings of the National Academy of Sciences of the United States of America. 91(24):11631-11635, 1994 Nov 22. KeyWords Plus Nuclear-magnetic-resonance. Lipid bilayer. Transbilayer helices. Chain conformation. Crystal-structures. Ion channel. Membranes. Model. Resolution. Raman. Abstract A molecular dynamics simulation of the gramicidin A channel in an explicit dimyristoyl phosphatidylcholine bilayer was generated to study the details of lipid-protein interactions at the microscopic level. Solid state NMR properties of the channel averaged over the 500-psec trajectory are in excellent agreement with available experimental data. In contrast with the assumptions of macroscopic models, the membrane/solution interface region is found to be at least 12 Angstrom thick. The tryptophan side chains, located within the interface, are found to form hydrogen bonds with the ester carbonyl groups of the lipids and with water, suggesting their important contribution to the stability of membrane proteins. Individual lipid-protein interactions are seen to vary from near 0 to -50 kcal/mol. The most strongly interacting conformations are short-lived and have a nearly equal contribution from both van der Waals and electrostatic energies. This approach for performing molecular dynamics simulations of membrane pro teins in explicit phospholipid bilayers should help in studying the structure, dynamics, and energetics of lipid-protein interactions. [References: 33] ------------------------------------------------------------------- ref.3 ------------------------------------------------------------------- Authors Bassolinoklimas D. Alper HE. Stouch TR. Title MECHANISM OF SOLUTE DIFFUSION THROUGH LIPID BILAYER MEMBRANES BY MOLECULAR DYNAMICS SIMULATION Source Journal of the American Chemical Society. 117(14):4118-4129, 1995 Apr 12. KeyWords Plus Phospholipid monolayer. Computer-simulation. Water. Lecithin. Polymers. Behavior. Permeability. Coefficients. Interphases. Transport. Abstract This study extends previous studies of the mechanism of small molecule diffusion through lipid membranes. Atomic level molecular dynamics simulations of over 4 ns of benzene in fully hydrated dimyristoylphosphatidylcholine (DMPC) bilayers were performed at four different temperatures above the gel-to-la phase transition temperature. These studies confirm previous observations that small solutes diffuse at different rates in different locations in the bilayer. This difference in diffusion is likely to be due to ''jumps'' (single, large movements) between voids which are most common in the center of the bilayer. The benzene molecules appear to favor different regions of the bilayer at different temperatures. Although at 320 K the solutes show no regional preference, at 310 K they migrate to the center of the bilayer, while at 340 K they reside mostly near the head group region. This correlates with the distribution of free volume which concentrates at the bilayer center at low temperature but becomes more diffuse at higher temperatures. The mechanism of the diffusional process was found to be complex. Not only does the rate of diffusion depend on location within the bilayer, but the characteristics of this process appear to respond to temperature changes differently in the different regions of the bilayer. Only short time motions are dependent directly on the temperature. Longer time motions depend additionally on the size and availability of voids and the rate of torsional isomerization of the lipid molecules. It was found that an increase in kinetic energy was not always coincident with a jump; some jumps may be passive processes. This study provides further evidence that the interior of lipid bilayer membranes is not a homogeneous system analogous to pure alkane. Rather it is a structured system with different properties depending on the distance from the lipid/water interface. [References: 47] --------------------------------------------------------------------------- ref.4 --------------------------------------------------------------------------- Authors Huang P. Loew GH. Title INTERACTION OF AN AMPHIPHILIC PEPTIDE WITH A PHOSPHOLIPID BILAYER SURFACE BY MOLECULAR DYNAMICS SIMULATION STUDY Source Journal of Biomolecular Structure & Dynamics. 12(5):937-956, 1995 Apr. KeyWords Plus Corticotropin-releasing-factor. Lipid bilayer. Computer-simulation. Monte-carlo. Liquid-crystal. Hydrophobic peptides. Secondary structures. Potential functions. Sodium octanoate. Water. Abstract Corticotropin-releasing factor (CRF) is the principal neuroregulator of adrenocorticotropic hormone (ACTH) secretion, Previous experiments have demonstrated that CRF binds avidly to the surface of single egg phosphatidylcholine vesicles and its amphiphilic secondary structure might play an important role in the function. In this study, the interaction of the residues 13-41 in human CRF with the surface of a DOPC bilayer was investigated by molecular dynamics (MD) simulation in order to understand the role of the membrane surface in the formation of the amphiphilic a helix as well as to determine the effects of the peptide on the lipid bilayer. The model used included 60 DOPC molecules, 1 helical peptide (CRF(13-41)) on the bilayer surface, and explicit waters of solvation in the lipid polar head group regions, together with constant-volume periodic boundary conditions in three dimensions. The MD simulation was carried out for 510 ps. In addition, CRF(13-41), initially in a helical form, was simulated ill vacuo as a control. The results indicate that while it was completely unstable in vacuo, the peptide helical form was generally maintained on the bilayer surface, but with distortions near the terminal ends. The peptide was confined to the bilayer headgroup/water region, similar to that reported from neutron diffraction measurement of tripeptides bound to the phosphatidylcholine bilayer surface (Ref 1). The amphiphilicity of the peptide marched that of the bilayer headgroup environment, with the hydrophilic side oriented toward water and the hydrophobic side making contact with the bilayer hydrocarbon core. These results support the hypothesis that the amphiphilic environment of a membrane surface is important in the induction of peptide amphiphilic alpha-helical secondary structure. Two major effects of the peptide on the lipids were found: the first CH2 segment in the lipid chains was significantly disordered and the lipid headgroup distribution was broadened towards the water region. [References: 69] -------------------------------------------------------------------- ************************************************* Morio Murakami Molecular Chemistry Laboratory Pharmaceutical Research Division Takeda Chemical Industries, LTD. 2-17-85, Jusohonmachi, Yodogawa-ku, Osaka 532, JAPAN E-mail. murakami@lab.takeda.co.jp FAX 81-6-300-6306 TEL 81-6-300-6618 ************************************************* From jkl@ccl.net Fri Aug 11 09:26:07 1995 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950810.1506) id JAA18840; Fri, 11 Aug 1995 09:18:15 -0400 Received: from krakow.ccl.net for jkl@ccl.net by bedrock.ccl.net (8.6.10/930601.1506) id JAA24956; Fri, 11 Aug 1995 09:18:11 -0400 From: Jan Labanowski Received: for jkl@ccl.net by krakow.ccl.net (8.6.10/920428.1525) id JAA01022; Fri, 11 Aug 1995 09:18:11 -0400 Date: Fri, 11 Aug 1995 09:18:11 -0400 Message-Id: <199508111318.JAA01022@krakow.ccl.net> To: chemistry@ccl.net Subject: this is a test Cc: jkl@ccl.net This is a test of Comp.Chem.List sent to: "Jan Labanowski" , "Jan Labanowski" , "Jan Labanowski" , "Jan Labanowski" , "Jan Labanowski" , "Jan Labanowski" , "Jan Labanowski" , "Jan Labanowski" , From jkl@ccl.net Fri Aug 11 09:26:20 1995 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950810.1506) id JAA18937; Fri, 11 Aug 1995 09:25:17 -0400 Received: from rs1.rrz.Uni-Koeln.DE for acp37@rs1.rrz.Uni-Koeln.DE by bedrock.ccl.net (8.6.10/930601.1506) id JAA25042; Fri, 11 Aug 1995 09:25:12 -0400 Received: by rs1.rrz.Uni-Koeln.DE id AA121356 (5.67b/IDA-1.5 for CCL ); Fri, 11 Aug 1995 15:25:07 +0200 Date: Fri, 11 Aug 1995 15:25:07 +0200 (MST) From: Thorsten Koch To: CCL Subject: Programs for breaking symmetry Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear netters, I know that there are programs which can symmetrise molecular coordinates with "approximate" symmetrie to ones with exact symmetrie. What I am looking for is the other way round: Are there programs which can distort the molecular geometry to a desired lower symmetry? Any help would be nice... Thorsten Koch /-----------------------------------------------------------------\ | Thorsten Koch | | Institut fuer physikalische Chemie II der Universitaet zu Koeln | | acp37@rrz.uni-koeln.de | | Tel. +49 [0]221 470 4816 | \-----------------------------------------------------------------/ From jkl@ccl.net Fri Aug 11 10:16:59 1995 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950810.1506) id KAA19735; Fri, 11 Aug 1995 10:12:17 -0400 Received: from gamma.dou.dk for sps@gamma.dou.dk by bedrock.ccl.net (8.6.10/930601.1506) id KAA25789; Fri, 11 Aug 1995 10:12:15 -0400 Received: (from sps@localhost) by gamma.dou.dk (8.6.10/8.6.10) id QAA02566; Fri, 11 Aug 1995 16:12:13 +0200 Date: Fri, 11 Aug 1995 16:12:12 +0200 (METDST) From: "Forskningsadjunkt Stephan P.A. Sauer, Ph.D." To: CHEMISTRY@ccl.net Subject: book by Szabo & Ostlund Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers: I am desperately looking for some copies of the book "Modern Quantum Chemistry, Introduction to Advanced Electronic Structure Theory" by Attila Szabo and Neil S. Ostlund. It is, as far as I was told, out of print right now. Nevertheless I would need to get some copies for my students. So, if someone out there has seen it in a book shop or has one which he/she would like to sell, please let me know. Thanks in advance, Stephan ----------------------------------------------- | Forskningsadjunkt Stephan P.A. Sauer, Ph.D. | | Chemistry Department, Odense University | | Campusvej 55, DK-5230 Odense M, Denmark | | Tel : +45-66158600 ext. 2587 | | Fax : +45-66158780 | | E-mail : sps@gamma.dou.dk | ----------------------------------------------- From jkl@ccl.net Fri Aug 11 11:01:59 1995 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950810.1506) id KAA20508; Fri, 11 Aug 1995 10:56:28 -0400 Received: from www.ccl.net for netsci@awod.com by bedrock.ccl.net (8.6.10/930601.1506) id KAA26580; Fri, 11 Aug 1995 10:56:27 -0400 Received: from sumter.awod.com for netsci@awod.com by www.ccl.net (8.6.10/950810.1506) id KAA20504; Fri, 11 Aug 1995 10:56:13 -0400 Received: from [198.81.225.135] (ppp126.awod.com [198.81.225.135]) by sumter.awod.com (8.6.11/8.6.9) with SMTP id KAA13993 for ; Fri, 11 Aug 1995 10:52:58 -0400 X-Sender: arichon@awod.com (Unverified) Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Fri, 11 Aug 1995 11:10:14 +0000 To: chemistry@ccl.net From: netsci@awod.com (Network Science) Subject: August edition of NetSci The August edition of NetSci is now available at URL http://www.awod.com/netsci For anyone unable to access the web, the issue is available as text only via e-mail. Please notify us at netsci@awod.com if you wish to be added to the mail list. <==============================================================> Allen Richon & Merry Ambos Molecular Solutions, Inc. 412 Carolina Blvd. Isle of Palms, SC 29451 803-886-8775, 803-886-5942(FAX) netsci@awod.com From jkl@ccl.net Fri Aug 11 15:17:02 1995 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950810.1506) id PAA24182; Fri, 11 Aug 1995 15:13:04 -0400 Received: from krakow.ccl.net for jkl@ccl.net by bedrock.ccl.net (8.6.10/930601.1506) id PAA03840; Fri, 11 Aug 1995 15:13:01 -0400 From: Jan Labanowski Received: for jkl@ccl.net by krakow.ccl.net (8.6.10/920428.1525) id PAA01311; Fri, 11 Aug 1995 15:13:02 -0400 Date: Fri, 11 Aug 1995 15:13:02 -0400 Message-Id: <199508111913.PAA01311@krakow.ccl.net> To: chemistry@www.ccl.net Subject: CCL changes address Cc: jkl@ccl.net Dear Netters, There was a small (for those who know, it was not small) change in the CCL addressing. The CCL runs now on a separate machine: www.ccl.net and its archive, Web, gopher, Mailserv are also located there. This machine has some other names, but please call it www.ccl.net. So all addresses now should explictitly be related to www.ccl.net, e.g.: chemistry@www.ccl.net chemistry-request@www.ccl.net chemistry-search@www.ccl.net mailserv@www.ccl.net My address, however, stays: jkl@ccl.net. Also the gopher, Web, and ftp should be referenced as www.ccl.net. For example: http://www.ccl.net/chemistry.html gopher www.ccl.net 73 ftp www.ccl.net I am now fixing docs, but if you see something, please let me know. While old stuff should work for a while, the new stuff should be used from now on. Please report problems. The whole setup is still quite new and we discover glitches every moment. So help us to find more... Yes, I know, in theory it should work {:-)} as F2 molecule in UHF... Thank you for your patience. Jan Labanowski CCL Coordinator jkl@ccl.net -- Dr. Jan K. Labanowski, Senior Research/Supercomputer Scientist/Specialist, etc. Ohio Supercomputer Center, 1224 Kinnear Rd, Columbus, OH 43212-1163 ph:(614)-292-9279, FAX:(614)-292-7168, E-mail: jkl@ccl.net JKL@OHSTPY.BITNET From jkl@ccl.net Fri Aug 11 15:32:07 1995 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950810.1506) id PAA24212; Fri, 11 Aug 1995 15:17:09 -0400 Received: from goggins.bath.ac.uk for chpajt@bath.ac.uk by bedrock.ccl.net (8.6.10/930601.1506) id PAA03915; Fri, 11 Aug 1995 15:17:05 -0400 Received: from bath.ac.uk (actually host mary.bath.ac.uk) by goggins.bath.ac.uk with SMTP (PP); Fri, 11 Aug 1995 20:16:44 +0100 Date: Fri, 11 Aug 1995 20:16:36 +0100 (BST) From: A J Turner To: chemistry@ccl.net Subject: Wat15 sbound & charmm Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi! I wonder if anyone can help with a little Charmm question. I want to solvate a molecule in TIP3 water. The method of choice being to use the wat15.pot sbound potential for TIP3. OK - what I will need to do is make a cavity so there are no bad contacts. However, if I just hack a whole in the TIP3 by deleting atoms and their sbound potentials - will this reduce the integrity of the wat15 potential as a whole? I will summarise any reposes and put them on my web site and/or post. Thanks tonnes Alex PS The X11 over a modem summery is coming along - really :-) +--------------------------------------------------+ |Alternate E-mail A.J.Turner@Bath.ac.uk | |www home @ http://www.bath.ac.uk/~chpajt/home.html| +--------------------------------------------------+ >From jkl@ccl.net Fri Aug 11 09:25 EDT 1995 Received: from www.ccl.net for jkl@ccl.net by bedrock.ccl.net (8.6.10/930601.1506) id JAA25047; Fri, 11 Aug 1995 09:25:16 -0400 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950810.1506) id JAA18937; Fri, 11 Aug 1995 09:25:17 -0400 Received: from rs1.rrz.Uni-Koeln.DE for acp37@rs1.rrz.Uni-Koeln.DE by bedrock.ccl.net (8.6.10/930601.1506) id JAA25042; Fri, 11 Aug 1995 09:25:12 -0400 Received: by rs1.rrz.Uni-Koeln.DE id AA121356 (5.67b/IDA-1.5 for CCL ); Fri, 11 Aug 1995 15:25:07 +0200 Date: Fri, 11 Aug 1995 15:25:07 +0200 (MST) From: Thorsten Koch To: CCL Subject: Programs for breaking symmetry Message-Id: Dear netters, I know that there are programs which can symmetrise molecular coordinates with "approximate" symmetrie to ones with exact symmetrie. What I am looking for is the other way round: Are there programs which can distort the molecular geometry to a desired lower symmetry? Any help would be nice... Thorsten Koch /-----------------------------------------------------------------\ | Thorsten Koch | | Institut fuer physikalische Chemie II der Universitaet zu Koeln | | acp37@rrz.uni-koeln.de | | Tel. +49 [0]221 470 4816 | \-----------------------------------------------------------------/ From owner-chemistry@ccl.net Tue Aug 8 10:51:19 1995 Received: from SLVAXA.umsl.edu for C1790@SLVAXA.UMSL.EDU by www.ccl.net (8.6.10/930601.1506) id KAA17731; Tue, 8 Aug 1995 10:51:18 -0400 Received: from SLVAXA.UMSL.EDU by SLVAXA.UMSL.EDU (PMDF V4.3-7 #2503) id <01HTTRAQXXS69OCV2T@SLVAXA.UMSL.EDU>; Tue, 8 Aug 1995 09:53:24 CDT Date: Tue, 08 Aug 1995 09:53:24 -0500 (CDT) From: BILL WELSH Subject: Steric Effects in Polymers To: chemistry@ccl.net Message-id: <01HTTRAQXXS89OCV2T@SLVAXA.UMSL.EDU> X-VMS-To: in%"chemistry@ccl.net" I need literature references to cases where strong interactions between sidechains and the main chain have greatly influenced the spatial configuration of the polymer. I understand that examples can be found among the polyolefins, vinyl polymers, and even polysaccharides, but I need specific references to the literature. Any help is greatly appreciated. Bill Welsh Dept. of Chem. Univ. of Missouri-St. Louis From dew01@xray5.chem.louisville.edu Fri Aug 11 17:32:04 1995 Received: from xray5.chem.louisville.edu for dew01@xray5.chem.louisville.edu by www.ccl.net (8.6.10/950810.1506) id RAA26608; Fri, 11 Aug 1995 17:29:09 -0400 Received: by xray5.chem.louisville.edu (931110.SGI/930416.SGI) for chemistry@www.ccl.net id AA08477; Fri, 11 Aug 95 17:29:08 -0400 From: dew01@xray5.chem.louisville.edu (D. E. Williams) Message-Id: <9508112129.AA08477@xray5.chem.louisville.edu> Subject: f77 ran expander To: chemistry@www.ccl.net Date: Fri, 11 Aug 1995 17:29:08 -0400 (EDT) Cc: dew01@xray5.chem.louisville.edu (D. E. Williams) X-Mailer: ELM [version 2.4 PL23] Content-Type: text Content-Length: 432 I have found that the random number generators available on different hardware and operating systems are often incompatible. Is there available a standard portable f77 routine which generates random numbers, and does not require a "seed" to get started, with no hardware or system dependence? I already know about the Numerical Recipes routines; is there something better available? Don Williams dew01@xray5.chem.louisville.edu