Presentation is loading. Please wait.

Presentation is loading. Please wait.

Www.eu-eela.org E-science grid facility for Europe and Latin America E2GRIS1 Jaime Parada, Edgar Perdomo – UCV Itacuruça (Brazil), 2-15 November 2008 CATIVIC.

Published byWilliam McLain Modified over 10 years ago

Similar presentations

Presentation on theme: "Www.eu-eela.org E-science grid facility for Europe and Latin America E2GRIS1 Jaime Parada, Edgar Perdomo – UCV Itacuruça (Brazil), 2-15 November 2008 CATIVIC."— Presentation transcript:

1 www.eu-eela.org E-science grid facility for Europe and Latin America E2GRIS1 Jaime Parada, Edgar Perdomo – UCV Itacuruça (Brazil), 2-15 November 2008 CATIVIC

2 www.eu-eela.eu Itacuruça (Brazil), E2GRIS1, 2.11.2008 – 15.11.2008 Motivation Simulation of Complex Systems are involved in Technological Problems. PQMs have been used for modeling systems such as GroEl-GroES-Chaperinone of 119273 atoms Processes with multiple steps require fast and efficient computational tools.

3 www.eu-eela.eu Itacuruça (Brazil), E2GRIS1, 2.11.2008 – 15.11.2008 Strategic Development The necessity to have a software well suited for the specific technological problem. The independence of expensive commercial software and the la possibility to perform research for the development of new programs. Modeling allows to predict material properties. Experimental instrumental analysis is very expensive. Modeling permit to save time and money in the improvement of new materials.

4 www.eu-eela.eu Itacuruça (Brazil), E2GRIS1, 2.11.2008 – 15.11.2008 Introducing CATIVIC are software applications used by chemists, chemical engineers, biochemists, physicists and others for research in traditional and emerging areas of chemical interest. Starting from the basic laws of quantum mechanics, CATIVIC predict the energies, molecular structures, and vibrational frequencies of molecular systems. They can be used to study molecules and reactions under a wide range of conditions.

5 www.eu-eela.eu Itacuruça (Brazil), E2GRIS1, 2.11.2008 – 15.11.2008 Módulo CATIVIC Módulo de Obtención de Parámetros Módulo de Lectura (Principal) Módulo de Adsorción Módulo Curva de Energía Potencial, Anáisis Interacción en la Adsorción Módulo del Adsorbente Nano-partícula: Búsqueda de Estados Electronicos Técnicas de Relajación Módulo Analisis de Datos, Salida Módulo MC de Cálculo Esquema de Modulación de MPCs para Catálisis

6 www.eu-eela.eu Itacuruça (Brazil), E2GRIS1, 2.11.2008 – 15.11.2008 CATIVICMod ule Obtain Parameters Lecture Module (Principal) Diffusion of Products, Desorption Process Adsorption, Search for Docking Potential Energy Curve Module, Adsorption Interaction Analysis Reaction Path Transition State Adsorbent Nano-particle: Electronic and Spin States Search, Relaxation Techniques Module of Reactants, Energy Barriers Output Analysis QM Module for Calculations Dopants, Activation Sites Scheme Scheme of PQM Software Modulation for Catalysis PQM Software Modulation for Catalysis

7 www.eu-eela.eu Itacuruça (Brazil), E2GRIS1, 2.11.2008 – 15.11.2008 CATIVIC/Gaussian in the Past… Getting and Running the Software 1.Get the source/binary package. 1.Install the source/binary package. 1.Configure and compile the package. 1.Prepare a jobname.in/jobname.com file for CATIVIC/ input, then type: jobname.in/jobname.com

8 www.eu-eela.eu Itacuruça (Brazil), E2GRIS1, 2.11.2008 – 15.11.2008

9 www.eu-eela.eu Itacuruça (Brazil), E2GRIS1, 2.11.2008 – 15.11.2008 Questions … 9

Download ppt "Www.eu-eela.org E-science grid facility for Europe and Latin America E2GRIS1 Jaime Parada, Edgar Perdomo – UCV Itacuruça (Brazil), 2-15 November 2008 CATIVIC."

Similar presentations

Www.eu-eela.org E-science grid facility for Europe and Latin America E2GRIS1 Jaime Parada, Edgar Perdomo – UCV Itacuruça (Brazil), 2-15 November 2008 CATIVIC.

E-science grid facility for Europe and Latin America E2GRIS1 Jaime Parada, Edgar Perdomo – UCV Itacuruça (Brazil), 2-15 November 2008 CATIVIC.
Www.eu-eela.org E-science grid facility for Europe and Latin America Marcelo Risk y Juan Francisco García Eijó Laboratorio de Sistemas Complejos Departamento.

E-science grid facility for Europe and Latin America Marcelo Risk y Juan Francisco García Eijó Laboratorio de Sistemas Complejos Departamento.
Www.eu-eela.org E-science grid facility for Europe and Latin America Marcelo Risk y Juan Francisco García Eijó Laboratorio de Sistemas Complejos Departamento.

E-science grid facility for Europe and Latin America Marcelo Risk y Juan Francisco García Eijó Laboratorio de Sistemas Complejos Departamento.
Centrum voor Wiskunde en Informatica Amsterdam, The Netherlands CWI Wojciech Burakiewicz Robert van Liere Analyzing Complex FTMS Simulations: a Case Study.

Centrum voor Wiskunde en Informatica Amsterdam, The Netherlands CWI Wojciech Burakiewicz Robert van Liere Analyzing Complex FTMS Simulations: a Case Study.
VARUNA – Towards a Grid- based Molecular Modeling Environment CICC/MACE – Meeting May 22, 2006 Mookie Baik Department of Chemistry & School of Informatics.

VARUNA – Towards a Grid- based Molecular Modeling Environment CICC/MACE – Meeting May 22, 2006 Mookie Baik Department of Chemistry & School of Informatics.
Mechanisms of Enzyme Action. What You Need to Know Understand the importance of and need for enzymes in biological reactions. Understand how an enzymes.

Mechanisms of Enzyme Action. What You Need to Know Understand the importance of and need for enzymes in biological reactions. Understand how an enzymes.
Layout Optimisation Brings Step Change in Wind Farm Yield Dr Andrej Horvat, Intelligent Fluid Solutions Dr Althea de Souza, dezineforce Come and visit.

Layout Optimisation Brings Step Change in Wind Farm Yield Dr Andrej Horvat, Intelligent Fluid Solutions Dr Althea de Souza, dezineforce Come and visit.
Amber: How to Prepare Parameters for Non-standard Residues

Amber: How to Prepare Parameters for Non-standard Residues
IST-2006-026409 www.eu-eela.org E-infrastructure shared between Europe and Latin America WP1 ADMINISTRATIVE AND FINANCIAL PROCEDURES Raquel Muñoz Félix.

IST E-infrastructure shared between Europe and Latin America WP1 ADMINISTRATIVE AND FINANCIAL PROCEDURES Raquel Muñoz Félix.
. Chapter 1. Introduction, perspectives, and aims. On the science of simulation and modelling. Modelling at bulk, meso, and nano scale. (2 hours). Chapter.

. Chapter 1. Introduction, perspectives, and aims. On the science of simulation and modelling. Modelling at bulk, meso, and nano scale. (2 hours). Chapter.
Software Demonstration and Course Description P.N. Lai.

Software Demonstration and Course Description P.N. Lai.
F. H. Ribeiro, J. M. Caruthers, W. N. Delgass, K. T. Thomson, V. Venkatasubramanian Dept. of Chemical Engineering, Purdue University NSF Workshop, Washington,

F. H. Ribeiro, J. M. Caruthers, W. N. Delgass, K. T. Thomson, V. Venkatasubramanian Dept. of Chemical Engineering, Purdue University NSF Workshop, Washington,
AMBER. AMBER 7 What is AMBER? –A collective name for a suite of programs that allow users to carry out molecular dynamic simulations. –And a set of molecular.

AMBER. AMBER 7 What is AMBER? –A collective name for a suite of programs that allow users to carry out molecular dynamic simulations. –And a set of molecular.
Case Studies Class 5. Computational Chemistry Structure of molecules and their reactivities Two major areas –molecular mechanics –electronic structure.

Case Studies Class 5. Computational Chemistry Structure of molecules and their reactivities Two major areas –molecular mechanics –electronic structure.
Using Software to Bridge the Gap between Fundamental Science and Engineering Applications Jennifer Wilcox Department of Chemical Engineering Worcester.

Using Software to Bridge the Gap between Fundamental Science and Engineering Applications Jennifer Wilcox Department of Chemical Engineering Worcester.
Chemical Reaction Engineering (CRE) is the field that studies the rates and mechanisms of chemical reactions and the design of the reactors in which they.

Chemical Reaction Engineering (CRE) is the field that studies the rates and mechanisms of chemical reactions and the design of the reactors in which they.
Thermochemistry in Gaussian. The Internal Thermal Energy The internal thermal energy can be obtaine from the partition function, q. The contributions.

Thermochemistry in Gaussian. The Internal Thermal Energy The internal thermal energy can be obtaine from the partition function, q. The contributions.
Large-Scale Density Functional Calculations James E. Raynolds, College of Nanoscale Science and Engineering Lenore R. Mullin, College of Computing and.

Large-Scale Density Functional Calculations James E. Raynolds, College of Nanoscale Science and Engineering Lenore R. Mullin, College of Computing and.
Chemical Kinetics Rates of chemical reaction － definition of reaction rate － integrated and differential rate law － determination of rate law Mechanism.

Chemical Kinetics Rates of chemical reaction － definition of reaction rate － integrated and differential rate law － determination of rate law Mechanism.
What Is Physical Chemistry?

What Is Physical Chemistry?

Similar presentations

Ads by Google