From chemistry-request@server.ccl.net Fri Jan 24 12:03:08 2003 Received: from cirse.saclay.cea.fr ([132.166.192.127]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h0OH37e12454 for ; Fri, 24 Jan 2003 12:03:08 -0500 Received: from argiope.saclay.cea.fr (argiope.saclay.cea.fr [132.166.192.108]) by cirse.saclay.cea.fr (8.12.2/8.12.2/CEAnet-Internet.1.0) with ESMTP id h0OH37AW022148 for ; Fri, 24 Jan 2003 18:03:07 +0100 (MET) Received: from muguet.saclay.cea.fr (unverified) by argiope.saclay.cea.fr (Content Technologies SMTPRS 4.3.6) with ESMTP id for ; Fri, 24 Jan 2003 17:59:25 +0100 Received: from penelope.saclay.cea.fr (penelope.saclay.cea.fr [132.166.189.102]) by muguet.saclay.cea.fr (8.12.2/8.12.2/CEAnet-Interne.1.0) with ESMTP id h0OH362u016705 for ; Fri, 24 Jan 2003 18:03:06 +0100 (MET) Received: by penelope.saclay.cea.fr with Internet Mail Service (5.5.2653.19) id ; Fri, 24 Jan 2003 18:05:49 +0100 Message-ID: <3808A7D2DCEAD6118B630090272872650145AA@azurite.saclay.cea.fr> From: VITORGE Pierre 094605 To: "'chemistry@ccl.net'" Subject: SDD for La+++ iin Gaussian 98 Date: Fri, 24 Jan 2003 18:03:01 +0100 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2653.19) Content-Type: text/plain; charset="iso-8859-1" Gaussian 98 include predefined Pseudopotentials. Are they OK for calculating Lanthanum? Which one can be used? SDD? Are they special options for chosing large or small core? With which basis set? Pierre Vitorge DEN Saclay DPC/SCPA/LCRE & UMR 8587 (Universite d'Evry-CNRS-CEA) CEA Saclay Bat.450 pce 157D 91191 Gif sur Yvette cedex France tel.(+33) 169-08-32-65, secr.: (+33)169-08-32-50, fax:(+33)169-08-32-42 pierre.vitorge@cea.fr http://perso.club-internet.fr/vitorgen/pierre/pierre.html From chemistry-request@server.ccl.net Fri Jan 24 14:11:57 2003 Received: from qtp.ufl.edu ([128.227.89.3]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h0OJBve16261 for ; Fri, 24 Jan 2003 14:11:57 -0500 Received: from pc1 (ntred1 [128.227.192.113]) by qtp.ufl.edu (8.9.1a/8.9.1/deumens) with SMTP id OAA18832; Fri, 24 Jan 2003 14:12:05 -0500 (EST) Message-ID: <06ae01c2c3dd$b8a5fd70$71c0e380@qtp.ufl.edu> From: "Stefan Fau" To: "Stephen Cooke" Cc: "CCL - all" References: Subject: Re: Electron density at nucleus/field shift Date: Fri, 24 Jan 2003 14:20:52 -0500 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 5.00.2314.1300 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2314.1300 Hi Steve, your problem IS due to using a pseudopotential. It replaces the core electrons and therefore your calculated electron density at the nucleus is only the part due to valence electrons. The ECP represents a frozen arrangement of core-electrons. Therefore you might add a constant to your calculated electron density to include the effect of the core eletrons. Of course, this would not affect the gradient w.r.t. internuclear distance. Another possible problem are relativistic effects. While they can usually be ignored for elements up to Kr, they are important for heavier elements. Relativistic effects change the mean radius of orbitals and influence the coupling of valence effects (like bonding) to the nuclear region. It might therefore be a very good idea to use a HF or DFT program that includes scalar relativistic effects. That way, you can do all-electron calculations including the relativistic effects. I know that ADF can do this, but I don't know if it can give you the electron density at the nuclei. Maybe other CCL members know the answer. Maybe there are other programs that can do this, too. Yours, Stefan Fau ______________________________________________________________________ Dr. Stefan Fau | fau@qtp.ufl.edu University of Florida | (352) 392-6714 Quantum Theory Project 2319 NPB #92, P.O.Box 118435 Gainesville, FL 32611-8435 From chemistry-request@server.ccl.net Fri Jan 24 06:08:35 2003 Received: from jubilantbiosys.com ([202.144.86.69]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h0OB8We01005 for ; Fri, 24 Jan 2003 06:08:33 -0500 Received: from ramya ( [192.168.1.75] (may be forged)) (authenticated) by jubilantbiosys.com (8.11.6/8.11.6) with ESMTP id h0OBCle27728 for ; Fri, 24 Jan 2003 16:42:49 +0530 Message-ID: <012801c2c398$79ef33c0$4b01a8c0@jubilant.local> From: "Ramya" To: Subject: CCL: Atom type definition for Na Date: Fri, 24 Jan 2003 16:34:56 +0530 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_0125_01C2C3C6.87835FB0" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.00.2919.6700 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2919.6700 This is a multi-part message in MIME format. ------=_NextPart_000_0125_01C2C3C6.87835FB0 Content-Type: text/plain; charset="Windows-1252" Content-Transfer-Encoding: quoted-printable Dear CCL colleague, I am working on atom type definitions in MM2/MM3. There is no = specific atom type for Na. But there are small molecules that are = complexed with Na (either bonded or non-bonded). I would like to know = how this problem can be resolved. Are there any crystallographic = structure of small molecules complexed with Na available.....? And mostly this is seen bonded with O and N.=20 I would be very grateful of any help that anybody could offer to solve = this problem. Ramya ------=_NextPart_000_0125_01C2C3C6.87835FB0 Content-Type: text/html; charset="Windows-1252" Content-Transfer-Encoding: quoted-printable

Dear CCL colleague,

I am = working on atom=20 type definitions in MM2/MM3. There is no specific atom type for Na. = But=20 there are small molecules that are complexed with Na (either bonded or=20 non-bonded). I would like to know how this problem can be resolved. Are = there=20 any crystallographic structure of small molecules complexed with Na=20 available.....?

And mostly this is seen bonded with O = and N.=20

I would be very grateful of any help = that anybody=20 could offer to solve this problem.

Ramya

------=_NextPart_000_0125_01C2C3C6.87835FB0-- From chemistry-request@server.ccl.net Fri Jan 24 04:05:28 2003 Received: from d12lmsgate-4.de.ibm.com ([194.196.100.237]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h0O95Re17446 for ; Fri, 24 Jan 2003 04:05:28 -0500 Received: from d12relay02.de.ibm.com (d12relay02.de.ibm.com [9.165.215.23]) by d12lmsgate-4.de.ibm.com (8.12.3/8.12.3) with ESMTP id h0O95BT2027814 for ; Fri, 24 Jan 2003 10:05:11 +0100 Received: from d12ml302.de.ibm.com (d12ml302.megacenter.de.ibm.com [9.149.166.18]) by d12relay02.de.ibm.com (8.12.3/NCO/VER6.4) with ESMTP id h0O95AIo163884 for ; Fri, 24 Jan 2003 10:05:10 +0100 Subject: CPMD : New Version 3.7 available To: chemistry@ccl.net X-Mailer: Lotus Notes Release 6.0 September 26, 2002 Message-ID: From: Alessandro Curioni Date: Fri, 24 Jan 2003 10:05:08 +0100 X-MIMETrack: Serialize by Router on D12ML302/12/M/IBM(Release 6.0 [IBM]|November 8, 2002) at 24/01/2003 10:05:10 MIME-Version: 1.0 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 h0O95Se17447 CPMD Version 3.7 is now finally ready for distribution. It is a major upgrade from version 3.5. The main improvements and changes are: -Time Dependent DFT implementation for the calculation of excited states; Molecular Dynamics in the excited States. -Linear Response implementation for the calculation of IR and Raman Vibrational Spectra. -Linear Response Implementation for the calculation of NMR properties. -Linear Scaling optimizers for the geometry optimization and transition state search. -Direct Minimization of the Energy with k points -OpenMP parallelization -General Fixes -New Manual -Test Suite If you have a license for cpmd 3.5, you can use the same userid/password to download the new version. Otherwise, request a new licence on-line. CPMD is copyrighted by IBM Corp and MPI Stuttgart From chemistry-request@server.ccl.net Fri Jan 24 10:44:25 2003 Received: from relay.unizar.es ([155.210.11.65]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h0OFiOe09331 for ; Fri, 24 Jan 2003 10:44:25 -0500 Received: from there ([155.210.93.83]) by relay.unizar.es (8.12.6/8.12.3) with SMTP id h0OFhMfG004234 for ; Fri, 24 Jan 2003 16:43:22 +0100 Message-Id: <200301241543.h0OFhMfG004234@relay.unizar.es> Content-Type: text/plain; charset="iso-8859-1" From: Santiago Cuesta <405137@docto.unizar.es> Reply-To: 405137@docto.unizar.es Organization: Ciencias To: chemistry@ccl.net Subject: Re: patching heme (cytochrome c) charmm Date: Fri, 24 Jan 2003 16:42:20 +0100 X-Mailer: KMail [version 1.3.2] MIME-Version: 1.0 Content-Transfer-Encoding: 8bit X-Virus-Scanned: TAMIZ + Sophos en unizar.es Hi !! I want to thank Rick Venable and Chandra Verma their help !!! I will summarize their answers again in a week !!! Than you very much !!! Yours sincerely Santiago Cuesta ------------------------------------- Santiago Cuesta Lopez PhD Student University of Zaragoza (Spain) Dep. Física de la Materia Condensada. Dep.Teoria y simulacion de Sistemas Complejos (ICMA-CSIC) e-mail: 405137@docto.unizar.es ************************************************ ************************************************ summary at the moment: El Mié 22 Ene 2003 21:24, escribió: > Hi !!!! > > Does anybody know how to make a patch in order to link heme group to > cysteine in cytochrome c ??? (in charmm academic version). > > I mean something similar to > > GENERATE HEME > PATCH PHEM PROT 93 HEME 1 > > used to link heme (Fe) with a histidine. > > I have checked top_all27... file and there are no cysteine patch. > > I would be very grateful if you could solve my problem. > > thanks in advance > > Yours sincerely > > Santiago Cuesta > ++++++++++++++++++++++++++++++++++++++ ++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++++ At the very least, you'll need to define your own patch, using PHEM as a guideline. A secondary problem which may arise at this point is that some parameters for this configuration of bonded atom types may be undefined, notably angle and dihedral terms. With luck you can find someone who already has such a patch; it's not necessarily a trivial effort to create one. You might look at the following paper which used the CHARMM force field, and try contacting the authors: Mao Y, Woenckhaus J, Kolafa J, Ratner MA, Jarrold MF Thermal unfolding of unsolvated cytochrome c: Experiment and molecular dynamics simulations J AM CHEM SOC 121 (12): 2712-2721 MAR 31 1999 On Wed, 22 Jan 2003, Santiago Cuesta wrote: > Does anybody know how to make a patch in order to link heme group to > cysteine in cytochrome c ??? (in charmm academic version). > > I mean something similar to > > GENERATE HEME > PATCH PHEM PROT 93 HEME 1 > > used to link heme (Fe) with a histidine. > > I have checked top_all27... file and there are no cysteine patch. =+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+= Rick Venable 29/500 FDA/CBER/OVRR Biophysics Lab 1401 Rockville Pike HFM-419 Rockville, MD 20852-1448 U.S.A. (301) 496-1905 Rick_Venable@nih.gov ALT email: rvenable@speakeasy.org =+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+= +++++++++++++++++ ************************ and Chandra Verma wrote: Try this: PRES PCY1 0.00 ! Patch for HEME to CYS link1 DELETE ATOM 1HG1 DELETE ATOM 2HBB1 DELETE ATOM 2HBB2 DELETE ATOM 2HAB !DELETE ANGLE 2NA 2FE 2NC 2NB 2FE 2ND ATOM 1SG S -0.09 ATOM 2CAB CT1 -0.135 ATOM 2HNA HA 0.09 ATOM 2CBB CT3 -0.225 ATOM 2HNB1 HA 0.09 ATOM 2HNB2 HA 0.09 ATOM 2HNB3 HA 0.09 BOND 1SG 2CAB BOND 2CAB 2HNA BOND 2CBB 2HNB1 BOND 2CBB 2HNB2 BOND 2CBB 2HNB3 ANGLE 1CB 1SG 2CAB 1SG 2CAB 2CBB 1SG 2CAB 2C3B ANGLE 1SG 2CAB 2HNA ANGLE 2CAB 2CBB 2HNB1 ANGLE 2CAB 2CBB 2HNB2 ANGLE 2CAB 2CBB 2HNB3 ANGLE 2HNB1 2CBB 2HNB2 2HNB1 2CBB 2HNB3 2HNB2 2CBB 2HNB3 !DIHE 2C3B 2CAB 2CBB 2HBB1 !DIHE 2C3B 2CAB 2CBB 2HBB2 !DIHE 2C3B 2CAB 2CBB 2HBB3 IC 1CB 1SG 2CAB 2CBB 0.0000 0.0000 0.0000 0.0000 0.0000 IC 1SG 2CAB 2C3B 2C4B 0.0000 0.0000 0.0000 0.0000 0.0000 IC 1SG 2CAB 2C3B 2C2B 0.0000 0.0000 0.0000 0.0000 0.0000 IC 2CBB 2C3B *2CAB 2HNA 0.0000 0.0000 120.0000 0.0000 0.0000 IC 2HNB1 2CBB 2CAB 2C3B 0.0000 0.0000 180.0000 0.0000 0.0000 IC 2HNB2 2CAB *2CBB 2HNB1 0.0000 0.0000 120.0000 0.0000 0.0000 IC 2HNB3 2CAB *2CBB 2HNB2 0.0000 0.0000 120.0000 0.0000 0.0000 and make the other cysteine patch based on this...you will need two different patches!! vale? +++++++++++++++++++++ From chemistry-request@server.ccl.net Fri Jan 24 09:42:36 2003 Received: from igor.urz.unibas.ch ([131.152.1.3]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h0OEgZe07404 for ; Fri, 24 Jan 2003 09:42:35 -0500 Received: from [131.152.94.93] by igor.urz.unibas.ch (PMDF V6.1-1 #40761) with ESMTP id <0H9800FM03IY0E@igor.urz.unibas.ch> for chemistry@ccl.net; Fri, 24 Jan 2003 15:42:34 +0100 (MET) Date: Fri, 24 Jan 2003 15:42:35 +0100 From: Michele Porro Subject: AutoDock Tools+charges To: CCL Message-id: MIME-version: 1.0 Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7bit User-Agent: Microsoft-Outlook-Express-Macintosh-Edition/5.0.4 Dear CCL, i'm an "Autodock beginner" and i have the two following questions: 1) By reading my macromolecule in AutoDock Tools i become the message "not integral charge on residue..." what does it mean and which charges are suitable for working with Autodock? Does ADT accept only formal charges? 2) My macromolecule contains Ca2+, i set Ca2+ = M but i'm still looking for good Ca2+ parameters, have anyone of you good suggestion? How do i correct edit the "Ca-line" in my pdb-file? I'll summarize. Thank you all in advance Have a nice weekend bye mike ******************************** Michele Porro Institute of Molecular Pharmacy Pharmacenter University of Basel Klingelbergstrasse 50 CH-4056 Basel Phone : +41 61 267 15 63 FAX : +41 61 267 15 52 e-mail: michele.porro@unibas.ch http://www.pharma.unibas.ch http://www.pharmacenter.ch ******************************** From chemistry-request@server.ccl.net Fri Jan 24 15:52:56 2003 Received: from nature.Berkeley.EDU ([128.32.175.19]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h0OKque18033 for ; Fri, 24 Jan 2003 15:52:56 -0500 Received: from localhost (localhost [127.0.0.1]) by nature.Berkeley.EDU (Postfix) with ESMTP id DB3C3261350 for ; Fri, 24 Jan 2003 12:52:55 -0800 (PST) Received: from nature.Berkeley.EDU ([127.0.0.1]) by localhost (nature.Berkeley.EDU [127.0.0.1:10024]) (amavisd-new) with ESMTP id 16916-03 for ; Fri, 24 Jan 2003 12:52:54 -0800 (PST) Received: from nature.berkeley.edu (localhost [127.0.0.1]) by nature.Berkeley.EDU (Postfix) with SMTP id 76B7926134F for ; Fri, 24 Jan 2003 12:52:54 -0800 (PST) Received: from 128.32.27.14 (SquirrelMail authenticated user moconnor) by nature.berkeley.edu with HTTP; Fri, 24 Jan 2003 12:52:54 -0800 (PST) Message-ID: <1639.128.32.27.14.1043441574.squirrel@nature.berkeley.edu> Date: Fri, 24 Jan 2003 12:52:54 -0800 (PST) Subject: Summary and a question From: To: "computational chemistry" X-Priority: 3 Importance: Normal X-Mailer: SquirrelMail (version 1.2.10) MIME-Version: 1.0 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit X-Virus-Scanned: by amavisd-new First, the question: Can anyone working in solid state areas define (or point me to literature about) "k points"? Second,I would like to thank Drs. Batolomeo Civalleri and Per-Ola Norrby for the following responses for modelling FE and Mn oxides: Theor. Che. Acta (2002) 107:309-312 J.Chem.Soc. Faraday Trans. 93:3295-3300 (1997). Phys. Rev. B 60:14042-14048 (1999). Ber. Bunsengers. Phys.Che. Chem. Phys. 101:1215-1221. Philos. Mag. B 77:1063-1075 (1998). Philos. Mag. A 68:653-666 (1993). Phys.Rev. B 50:5041-5054 (1994). Phys. Rev. B 51:7441-7450. Philos. Mag. B 79:25-36 (1999). Am. Mineralogist 81:1301-1314 Surface Science 443:133-153 (1999). Dr.Mary O'Connor UC Berkeley From chemistry-request@server.ccl.net Fri Jan 24 19:48:42 2003 Received: from ccl.net ([192.148.249.4]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h0P0mge21658 for ; Fri, 24 Jan 2003 19:48:42 -0500 Received: from krakow.ccl.net (krakow.ccl.net [192.148.249.195]) by ccl.net (8.11.6+Sun/8.11.6/OSC 2.1) with ESMTP id h0P0mgj24284; Fri, 24 Jan 2003 19:48:42 -0500 (EST) Date: Fri, 24 Jan 2003 19:48:42 -0500 (EST) From: Jan Labanowski To: chemistry@ccl.net, mel@asdn.net cc: Jan Labanowski Subject: 03.08.25 Int.Conf: Appl.Stat.Phys. ASTATPHYS-2003, Puerto Vallarta MX. Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII ---------- Forwarded message ---------- Date: Fri, 24 Jan 2003 13:39:13 -0600 From: Yosadara Ruiz-Morales To: jkl@ccl.net Second International Conference on Applied Statistical Physics: Molecular Engineering (ASTATPHYS-MEX- 2003) August 25-29, 2003 in Puerto Vallarta, Mexico. Dear Colleagues, This is to invite you to contribute with an oral or poster presentation in the "Statistical Physics: Molecular Engineering Conference (ASTATPHYS-MEX-2003)", which will be held on August 25-29, 2003 in Puerto Vallarta, Jalisco, Mexico. The Applied Statistical Physics: Molecular Engineering Conference (ASTATPHYS-MEX-2003) will be the second international meeting of its kind. The ASTATPHYS-MEX-2001 was focused on Molecular Engineering where over 350 participants from the Americas, Europe and Asia attended. The conference proceedings were published by Molecular Physics. The ASTATPHYS-MEX-2003 Conference will focus on exciting topics of Molecular Engineering, with high level scientific content. Also, a social program with the traditional warmth and hospitality of Latin American people is being planned. The aim of the Conference is to gather applied and basic scientists interested in the design and understanding of nanostructured materials and their applications. The Conference topics will be: molecular design of catalysts and nano-catalysts, nano-tubes and fullerenes; magnetic nano-structures, nano-circuits, microlithography, supramolecular chemistry, nano-biotechnology, petroleomics; quantum engineering, electrokinetic phenomena, biological tissue reconstruction, polymers, gene-delivery, molecular self assembling, confined complex fluids, ionic channels, dynamics of confined fluids, phase transitions and other aspects of molecular engineering. What these topics have in common is the self-assembling of supramolecular species and/or molecular confinement, at micro or nano-scale level. The approach can be, for example, chemical synthesis, ATM, electronic microscopy, characterization, evaluation and prospective experiments, solid and soft condensed matter physics, quantum physics and chemistry, and equilibrium and non-equilibrium statistical mechanics. We hope that the various Conference sessions will promote fruitful discussions among pure and applied scientists and technologists > from all over the world. We all can help to identify key areas of opportunity to enhance our understanding of nano-science. The program will have both invited and contributed presentations. During the Conference, there will be a Technological Exhibition, EXPO-ASTATPHYS-MEX-2003, where state-of-the-art experimental equipment, computer software and diverse products will be exhibited. The excellent facilities of the Nh Krystal Hotel in Puerto Vallarta will offer a natural frame to all of the above activities. Please check the Conference Web Site: http://www.amim.org/astatphys2003 where submission deadlines, registration costs and all related information on this event can be found. Please If you have any question do not hesitate to contact me. Looking forward with pleasure seeing you in Puerto Vallarta in August. Dr. Marcelo Lozada-Cassou Mexican Petroleum Institute (IMP) ASTATPHYS-MEX-2003 Conference Chairman e-mail: astatphys2003@amim.org ------- End of forwarded message ------- From chemistry-request@server.ccl.net Fri Jan 24 16:07:22 2003 Received: from rm-rstar.sfu.ca ([142.58.120.21]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h0OL7Me18213 for ; Fri, 24 Jan 2003 16:07:22 -0500 Received: from fraser.sfu.ca (wilkie@fraser.sfu.ca [142.58.101.25]) by rm-rstar.sfu.ca (8.12.5/8.12.5/SFU-5.0H) with ESMTP id h0OL7CM3020104 for ; Fri, 24 Jan 2003 13:07:20 -0800 (PST) Received: (from wilkie@localhost) by fraser.sfu.ca (8.9.2/8.9.2/SFU-5.0C) id NAA25991 for chemistry@ccl.net; Fri, 24 Jan 2003 13:07:11 -0800 (PST) Date: Fri, 24 Jan 2003 13:07:11 -0800 From: Joshua Wilkie To: chemistry@ccl.net Subject: problem compiling gamess for linux-alpha cluster (with fort,ccc) Message-ID: <20030124210711.GB27142@sfu.ca> Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Disposition: inline User-Agent: Mutt/1.4i Hi. I'm having problems getting Gamess (US version) to run in parallel on my linux-alpha cluster (using Compaq fort and ccc). Gamess compiles and runs without error on a single processor but crashes with forrtl: severe (174): SIGSEGV, segmentation fault occurred ddikick: Trapped SIGCHLD: Unexpected termination of a child process. child process 0: interrupted by parent child process 3: interrupted by parent child process 2: interrupted by parent child process 4: interrupted by parent child process 5: interrupted by parent ddikick: A signal has been sent to interrupt all child processes. ddikick: terminated abnormally. when I try to run on three processors. I assume the problem is with the settings in ddikick.c, although I made the changes " 1. vi compall, to change "cc" t "ccc" in three places 2. vi comp, changing "f77" to "fort" in compaq-axp clause 3. vi lked, changing "f77" to "fort" in compaq-axp clause 4. vi source/ddisoc.c, to add a second trailing underscore to all "soc" routine names in the #ifdef COMPAQ clause. 5. vi source/ddikick.c and source/ddisoc.c, to change the #ifdef COMPAQ clause's type cast of "getsockcast" from "int" to "unsigned int". " recommended in the IRON.DOC file. Any advice you can provide would be appreciated. Thanks, Joshua Wilkie --------------------------------------------------------------------------------- Joshua Wilkie, PhD Assistant Professor Department of Chemistry Simon Fraser University 8888 University Drive Burnaby, British Columbia Canada, V5A 1S6 Phone: 604-291-3353 Fax: 604-291-3765 Email: wilkie@sfu.ca From chemistry-request@server.ccl.net Fri Jan 24 06:07:45 2003 Received: from probity.mcc.ac.uk ([130.88.200.94]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h0OB7ie00951 for ; Fri, 24 Jan 2003 06:07:44 -0500 Received: from nessie.mcc.ac.uk ([130.88.200.20]) by probity.mcc.ac.uk with esmtp (Exim 4.10) id 18c1gV-000IZL-00 for chemistry@ccl.net; Fri, 24 Jan 2003 11:07:43 +0000 Received: (from ymumjc@localhost) by nessie.mcc.ac.uk (8.11.6/8.11.6) id h0OB7hp47028 for chemistry@ccl.net; Fri, 24 Jan 2003 11:07:43 GMT (envelope-from ymumjc) From: Jonathan Connor Message-Id: <200301241107.h0OB7hp47028@nessie.mcc.ac.uk> Subject: Accurate Potential Energy Surfaces To: chemistry@ccl.net Date: Fri, 24 Jan 2003 11:07:42 +0000 (GMT) X-Mailer: ELM [version 2.5 PL5] MIME-Version: 1.0 Content-Type: text/plain; charset=DISPLAY Content-Transfer-Encoding: 8bit X-Scanner: exiscan for exim4 (http://duncanthrax.net/exiscan/) *18c1gV-000IZL-00*r/d7Aypyefs* Forwarded message: > > ********************************************************** > * The registration deadline is the 1st of February 2003. * > * * > * Last days to register !!!! * > ********************************************************** > > A 3 day CCP1/CCP6/ChemReact workshop dedicated to the > calculation of accurate potential energy surfaces for > quantum dynamics will be held at the University College > London between the 31st of March and the 2nd of April 2003. > > > To get further information and to register, > please take a look at the web page: > > http://www.tampa.phys.ucl.ac.uk/workshop > > > > The invited speakers are: > > Wim Klopper Utrecht University > Attila Császár Eötvös Loránd University > Kirk Peterson Washington State University > Peter Taylor University of Warwick > Hans-Joachim Werner Universität Stuttgart > Krzysztof Szalewicz University of Delaware > Ad van der Avoird University of Nijmegen > David Schwenke Nasa Ames Research Center > Oleg Polyansky University College London > Pavel Rosmus Université de Marne la Vallée > Colin Western University of Bristol > Antonio Varandas Universidade de Coimbra > David Yarkony Johns Hopkins University > Timothy Lee Nasa Ames Research Center > Harry Quiney Melbourne University > Peter Knowles University of Birmingham > > Scientific/Organizing Committee: > > Jonathan Tennyson University College London > Peter Knowles University of Birmingham > Jeremy Hutson University of Durham > Gabriel Balint-Kurti University of Bristol > Andrea Miani University College London > Tanja van Mourik University College London > > > > -- > Andrea Miani > Department of Physics and Astronomy > University College London > Gower Street, WC1E 6BT > London, UK > -- ****************************************************************************** Professor J.N.L. Connor, Phone(direct line): 0161-275-4693 (national) Department of Chemistry, :+44-161-275-4693 (international) University of Manchester, Manchester M13 9PL, Phone(secretary): 0161-275-4686 or 4600 England. Fax: 0161-275-4734 or 4598 Home page http://www.ch.man.ac.uk/people/academic/jnlc.html ******************************************************************************