From owner-chemistry@ccl.net Tue Jan 17 01:33:00 2012 From: "Sharan sara180681.(!).gmail.com" To: CCL Subject: CCL:G: Poymer construction using Gaussian view Message-Id: <-46155-120117013053-7214-ycZdDrrqSe2seZnRkz7LYQ(!)server.ccl.net> X-Original-From: Sharan Content-Type: multipart/alternative; boundary=bcaec554d41e97dff804b6b37827 Date: Tue, 17 Jan 2012 12:00:45 +0530 MIME-Version: 1.0 Sent to CCL by: Sharan [sara180681===gmail.com] --bcaec554d41e97dff804b6b37827 Content-Type: text/plain; charset=ISO-8859-1 Dear all I am interested in working with polymers. I am clear in giving inputs for small molecules in Gaussian using Gaussian view, I went through the help to construct polymers in Gaussian View. Construction for polyethylene is given as example, here the bond length and TRANSLATIONAL VECTOR are manually entered, could any one give a idea why we have to change the these values the double and single bond values. Thanks in advance with regards SARAVANAN.I Lecturer Dept. of Chemistry, Arunai Engineering College, Velu Nagar, Thiruvannamalai - 606 603 http://www.linkedin.com/in/saravananilangovan --bcaec554d41e97dff804b6b37827 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear all



I am interested in working with polymers. I am clea= r in giving inputs for small molecules in Gaussian using Gaussian view,=A0 = I went through the help to construct polymers in Gaussian View. Constructio= n for polyethylene is given as example, here the bond length and TRANSLATIO= NAL VECTOR are manually entered, could any one give a idea why we have to c= hange the these values the double and single bond values.


Thanks in advance


with regards
=A0
SARAVANAN.I Lecturer Dept. of Chemistry,
Arunai Engineering College,
Vel= u Nagar,
Thiruvannamalai - 606 603

http://www.linkedin.co= m/in/saravananilangovan

--bcaec554d41e97dff804b6b37827-- From owner-chemistry@ccl.net Tue Jan 17 15:41:00 2012 From: "Daniele Gianni daniele.gianni#gmail.com" To: CCL Subject: CCL: COMETS 2012 - 3rd IEEE Track on Collaborative Modeling and Simulation - Call for Papers Message-Id: <-46156-120117151816-26463-/lRSjRLr/s3K/04lgiS3Hg__server.ccl.net> X-Original-From: Daniele Gianni Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=windows-1252 Date: Tue, 17 Jan 2012 21:18:08 +0100 MIME-Version: 1.0 Sent to CCL by: Daniele Gianni [daniele.gianni|a|gmail.com] (Please accept our apologies if you receive multiple copies of this message) ################################################################# IEEE WETICE 2012 3rd IEEE Track on Collaborative Modeling and Simulation (Comets 2012) in cooperation with AFIS (INCOSE France Chapter) MIMOS (Italian Association for M&S) CALL FOR PAPERS ################################################################# June 25-27, 2012, Toulouse (France) http://www.sel.uniroma2.it/comets12 ################################################################# # Papers Due: March 16, 2012 # Accepted papers will be published in the conference proceedings # by the IEEE Computer Society Press and indexed by EI. ################################################################# Modeling and Simulation (M&S) is increasingly becoming a central activity in the design of new systems and in the analysis of existing systems because it enables designers and researchers to investigate systems behavior through virtual representations. For this reason, M&S is gaining a primary role in many industrial and research fields, such as space, critical infrastructures, manufacturing, emergency management, biomedical systems and sustainable future. However, as the complexity of the investigated systems increases and the types of investigations widens, the cost of M&S activities increases for the more complex models and for the communications among a wider number and variety of M&S stakeholders (e.g., sub-domain experts, simulator users, simulator engineers, and final system users). To address the increasing costs of M&S activities, collaborative technologies must be introduced to support these activities by fostering the sharing and reuse of models, by facilitating the communications among M&S stakeholders, and more generally by integrating processes, tools and platforms. Aside from seeking applications of collaborative technologies to M&S activities, the track seeks innovative contributions that deal with the application of M&S practices to the design of collaborative environments. These environments are continuously becoming more complex, and therefore their design requires systematic approaches to meet the required quality of collaboration. This is important for two reasons: to reduce rework activities on the actual collaborative environment, and to maximize the productivity and the quality of the process the collaborative environment supports. M&S offers the methodologies and tools for such investigations and therefore it can be used to improve the quality of collaborative environments. A non–exhaustive list of topics of interest includes: * collaborative environments for M&S * collaborative Systems of Systems M&S * workflow modelling for collaborative environments and processes * agent-based M&S * collaborative distributed simulation * collaborative component-based M&S * net-centric M&S * web-based M&S * model sharing and reuse * model building and evaluation * modeling and simulation of business processes * modeling for collaboration * simulation-based performance evaluation of collaborative networks * model-driven simulation engineering * domain specific languages for the simulation of collaborative environments * domain specific languages for collaborative M&S * databases and repositories for M&S * distributed virtual environments * virtual research environment for M&S * collaborative DEVS M&S To stimulate creativity, however, the track maintains a wider scope and invites interested researchers to present contributions that offer original perspectives on collaboration and M&S. +++++++++++++++++++++++++++++++++++ On-Line Submissions and Publication +++++++++++++++++++++++++++++++++++ CoMetS'12 intends to bring together researchers and practitioners to discuss key issues, approaches, open problems, innovative applications and trends in the track research area. This year, we will accept submissions in two forms: (1) papers (2) poster and industrial presentations (1) Papers should contain original contributions not published or submitted elsewhere. Papers up to six pages (including figures, tables and references) can be submitted. Papers should follow the IEEE format, which is single spaced, two columns, 10 pt Times/Roman font. All submissions should be electronic (in PDF) and will be peer-reviewed by at least three program committee members. Accepted full papers will be included in the proceedings and published by the IEEE Computer Society Press (IEEE approval pending). Please note that at least one author for each accepted paper should register to attend WETICE 2012 (http://www.wetice.org) to have the paper published in the proceedings. (2) Posters should describe a practical, on-the-field, experience in any domain area using collaborative M&S. The poster submission requires the submission of an abstract for evaluation from the organizers. Accepted abstract must be followed by the submission of a poster which will be displayed at conference time. With the poster submission, a short (15 minutes) slot might be allocated for oral presentation illustrating the industrial case. The presentation may also include a live demo, but it should not include commercial details. Interested authors and participants may contact the organizers for expression of interests and content appropriateness at any time. Papers and posters can be submitted in PDF format at the submission site (https://www.easychair.org/conferences/?conf=comets2012), which is supported by the EasyChair conference management system. Please feel free to contact the track chairs (comets2012_._easychair.org) if you experience problems with the EasyChair Web site. +++++++++++++++ Important Dates +++++++++++++++ * Submission Deadline: March 16, 2012 * Notification to authors: April 16, 2012 * Camera Ready to IEEE: April 30, 2012 * Conference dates: June 25 - June 27, 2012 ++++++++++++++++++++ Organizing Committee ++++++++++++++++++++ * Andrea D'Ambrogio, University of Roma TorVergata, Italy * Daniele Gianni, European Space Agency, The Netherlands * Joachim Fuchs, European Space Agency, The Netherlands * Giuseppe Iazeolla, University of Roma TorVergata, Italy +++++++++++++++++ Program Committee +++++++++++++++++ * Santiago Balestrini, Georgia Institute of Technology, USA * Massimo Bandecchi, European Space Agency, The Netherlands * Joseph Giampapa, SEI, Carnegie Mellon University, USA * Alain Kerbrat, CollESys - AFIS, France * Axel Lehmann, Universitaet der Bundeswehr Muenchen, Germany * Cristiano Leorato, Rhea, The Netherlands * Steve McKeever, University of Oxford, UK * David Nickerson, Auckland Bioengineering Institute, NZ * Alfred Park, Oak Ridge National Laboratory, USA * Wolfgang Prinz, Fraunhofer FIT and RWTH Aachen, Germany * José L. Risco-Martin, Universidad Complutense de Madrid, Spain * Jean-Francois Santucci, University of Corsica, France * Gabriel Wainer, Carleton University, Canada * Quirien Wijnand, European Space Agency, The Netherlands * Heming Zhang, Tsinghua University, China *** Contact Information *** Daniele Gianni (track co-chair) Email: danielegmail-comets_._yahoo.it