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CPMD Tutorial

Part 10

bulk water

    11. Credits

    12. Downloads

    13. File distribution policy


    Previous: Part 9     Up:Start     Down:Contents


11. Credits

The following is a (probably incomplete) list of tools and persons (in no specific order) that played an important role in making this tutorial reality.
This page was designed and is currently maintained by
Axel Kohlmeyer,
Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum,

A very special thank you for example inputs and many, many helpful discussions to
Prof. Roger Rousseau

Helpful suggestions, testing, and encouragement
Carme Rovira, Marcel Baer, Rachel Glaves, Eduard Schreiner, Tamara Zinkicheva, Annamaria Fiethen, You Kun Gao, Sabine Eva Dudek

VMD
Humphrey, W., Dalke, A. and Schulten, K.,
VMD - Visual Molecular Dynamics" J. Molec. Graphics 1996, 14.1, 33-38.
http://www.ks.uiuc.edu/Research/vmd/

With a special thanks to John E. Stone for being extremely supportive to the special needs of Car-Parrinello Molecular Dynamics calculations and thus helping to make VMD to one of the best tools for visualizing and analyzing the results of CPMD calculations.


CPMD
Copyright IBM Corp, MPI für Festkörperforschung Stuttgart
http://www.cpmd.org/

Raster3D
Merritt & Bacon (1997) Meth. Enzymol. 277, 505-524.
http://www.bmsc.washington.edu/raster3d/

htmldoc
Copyright © 1997-2004 by Easy Software Products.
http://www.easysw.com/htmldoc/

Gifsicle
Copyright © 1997-2003 by Eddie Kohler.
http://www.lcdf.org/gifsicle/

WML -- Website META Language
Copyright © 1996-2001 Ralf S. Engelschall
Copyright © 1999-2001 Denis Barbier
http://thewml.org/


12. Downloads

The following tutorial files and archives are available for download:
download: (1.382 MByte) cpmd-tutor-inputs.tar.gz All inputs and pseudopotentials as gzipped tar archive
download: (27.909 MByte) cpmd-tutor-reference.tar.gz All reference outputs as gzipped tar archive
download: (0.179 MByte) cpmd-tutor.pdf A PDF version of the full document

There also is a directory with collected additional material.

13. File distribution policy

The files provided via these pages are made available free of charge for personal use. They still are copyrighted by the author(s) mentioned in the individual files. They may not be used in any commercial software without prior agreement of the author(s).

These files are distributed in the hope that they will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.

All trademarks and registered trademarks are the properties of their respective holders.

Up:Top of Page     Previous: Part 9     Up:Start     PDF version of this document.

Full Table of Contents


1. Introduction
     1.1. Development Notice
     1.2. Notes
     1.3. Recent Changes
     1.4. Citation / Bookmark
2. Table of Contents
3. Preparation and Installation Issues
     3.1. Compiling CPMD
     3.2. Running CPMD
     3.3. Running cpmd2cube
4. The Theory: Some Fundamental Infos and Useful Literature
5. The Basics: Running CPMD, Input and Output Formats
     5.1. Wavefunction Optimization: a) Input File Format
     5.2. Wavefunction Optimization: b) Output File Format
     5.3. Geometry Optimization
     5.4. Car-Parrinello Molecular Dynamics
     5.5. Further Job Types
     5.6. How to Use the Tutorial
6. Exercise: Electron Structure and Geometry Optimization
     6.1. Hydrogen Molecule
     6.2. Water Molecule
     6.3. Ammonia Molecule
7. Exercise: Car-Parrinello Molecular Dynamics
     7.1. Hydrogen Molecule
     7.2. Ammonia Molecule in Gas Phase
     7.3. Glycine Molecule in Gas Phase
     7.4. Glycine with Thermostats
8. Exercise: Bulk Systems
     8.1. Bulk Silicon
     8.2. Hydronium Ion in Bulk Water
9. Exercise: Determination of Dynamic Properties
     9.1. Calculation of Vibrational Spectra
     9.2. The 'Dragging Effect'
10. Proton Transfer in a Catalytic Triade Model
     10.1. Preparing a Model from a Large System
     10.2. Equilibration with a Blocked Reaction Path
     10.3. Modelling Part of the Reaction Path
     10.4. Calculating Electron Structure Properties and Visualizations
11. Credits
12. Downloads
13. File distribution policy

Up: Theoretische Chemie, Ruhr-Universität Bochum,Germany http://www.theochem.ruhr-uni-bochum.de/go/cpmd-tutor.html Home:Homepage Axel Kohlmeyer
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