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Atomic Scale Modeling

Abinitio Force Fields

Articles and tutorials

CRYSTAL98 - compounds studied   
A New Pictorial Approach to Molecular Structure and Reactivity
Ab Initio Evaluation of the He + LiH Potential Energy Surface
An ab Initio Study of Biological Systems
ATMOL DOCUMENTATION SYSTEM
Band and local properties of the electronic structure of NiCl2
Basics of Density Functional Theory Page 1
Center for Computational Quantum Chemistry
Computational Thermochemistry
Counterpoise Corrected Potential Energy Surface
CPMD - Car-Parrinello Molecular Dynamics Manual
CRYSTAL - Publications 1981-2000
CRYSTAL users References
CSE - People - Dr Klaus Doll - Publications
Density Functional Theory -ccl
Density functional theory in periodic systems using local Gaussian basis sets
Density Functional Theory
Department of Theoretical Chemistry Molcas Downloads
DMol - Theory and Implementation
Dr. Schaefer's Chem 1211 Web Page
Electronic, cohesive and thermodynamic properties of magnesium and aluminium oxides PhD Thesis of Ruth Franco Álvarez-Uría
EMSL Ab Initio Methods Benchmark Report -- Overview
EMSL Ab Initio Methods Benchmark Report
First Principles Calculations
First Principles Simulation of Materials Properties
Gamess Users List Local Archive By Subject
Gordon Publications
HF Study of Chemical Bonding in Crystalline Titanium Oxides
III Convegno Nazionale di Informatica Chimica
Introduction in Quantum Chemistry
Introduction to Molecular Approaches of Density Functional Theory
ITD - Publications
Jones Ortiz Ceperley Many-Body Atoms Molecules In Magnetic Fields
Linear Scaling Total Energy Pseudopotential Calculations for Large Systems
Linear-scaling methods in ab initio quantum-mechanical calculations
List of Publications of V.Veryazov
Local basis `` Ab initio Tight Binding
Mike Towler - Publications
Molecular Modeling Reference
MOLPRO Users Manual
NWChem User Manual
On-line Publications produced with CASTEP and CETEP
On-line Reports and Publications
Parallel Methods for First Principles Materials Simulation
PAW-FAQ
Population Analysis in Plane Wave Electronic Structure Calculations
Population Analysis of Plane Wave Pseudopotential Calculations Version 3.0
Publications - Lev Kantorovich
Publications - R. Jones (AI meth Semiconductors)
Publications of NCSA Condensed Matter Physics Group
Recent publications www.qchem.pnpi.spb.ru
S. J. Clark -publications
S.J. Clark - Thesis
Table of Contents, How to use the Herman-Skillman code
Teaching Chemistry With Gaussian
The CCP1 Newletter
The EMBED code
The FHI98MD Program References
The mechanism of tritium diffusion in lithium oxide
Theoretical and Computational Chemistry at Manchester Univ
Topological analysis of the electron density in simple metals
Topology of the electron density in prototypical crystals Ms Thesis of Paula Mori-Sanchez
Turbomole - Theory
Universal Reaction Field Model Based on ab initio Hartree-Fock Theory

Basis Sets and ECP

4.6 Non-orthogonal orbitals
5. Localised basis-set
5.6 Non-local pseudopotential
A database of JEEP pseudopotentials
CRYSTAL98 - Basis Sets
ECP - MOLCAS
Effective potentials
EMSL Computational Results DataBase
EMSL Products
fhi98PP pseudopotential program
Institut fuer Theoretische Chemie, Pseudopotentiale
Localised spherical-wave basis set...
MOLCAS basis sets
MOLPRO Basis Set Library
Plane Waves and Pseudopotentials
PNPI Quantum chemistry group
Pseudopotentials, ECPs
The Application of Total Energy Pseudopotential Calculations to Biological Molecules First Year Report
The Pseudopotential Approximation

People and Groups

Ab Initio Physics Research -Joannopoulos Research Group at MIT
Andersen Department
Andrew Canning
Andy Schofield's TCM Home Page
Ángel Martín Pendás HomePage
Atomistic Simulation Group
CCP9
Center for Computational Quantum Chemistry
Computational and Theoretical Chemistry at Manchester University
Computational Materials Science Group
Computational, Theoretical and Quantum Chemistry Resources
Computer Center of IMS
CSE - CCP1 - Working Group
CSE - CCP1
CSE - People - Dr Barry Searle
CSE - People - Dr Klaus Doll
CSE - People - Dr Nic Harrison
CSE - People - p.j.d.lindan
CSE - People
D-A-CH - Hafner - english
Dr William C. Mackrodt
Dr. Furio Cora'
Dr. Lars Ojamäe's Home Page
Dr. Philip Lindan
Electron Theory, MPI Stuttgart, Germany
Electronic Structure Exchange
EMSL Edoardo Apra
EMSL MSCF Request for Proposals
FHI - Theory Department
Gordon Group Home Page
home page
Homepage of Shubin Liu
HUT-Physics, Computational Physics Group
HUT-Physics, Homepage of EPM Group
John A. Pople
Matt Segall's Home Page
Miguel Alvarez Blanco HomePage
Mike Towler
Mike Towler's CRYSTAL95 resources page
MSCF - MS3
Oxford relativistic atomic and molecular theory group
PAW-Main (IBM)
Pedro Salvador Home Page
Personal communication
Personal data - Tone Kokalj
Peter E. Blochl
Peter Haynes - Theory of Condensed Matter
Peter Haynes Links Page
PICS- PARTNERSHIP IN COMPUTATIONAL SCIENCE
PNPI Quantum chemistry group
Prof. Hans-Joachim Werner
Professor Gabriel Balint-Kurti
Psi-k 2000 Conference
Quantum Chemistry Group HomePage
Rajiv Shah's Home Page
Research Activities at Theoretical Chemistry Group in Torino
Stewart Clark - Univeristy of Durham
The Network Psi-k
The Network
The Psi-k Network
Theoretical Chemistry Group in Torino
Theoretical Chemistry Group Staff in Torino
Theoretical Chemistry, Technische Universitaet Muenchen
Theoretical Chemistry, TU Muenchen, Research Interests
Valera Veryazov
VASP Group, Theoretical Physics Department, Vienna
Vic Saunders
Victor Luana HomePage
Welcome to Department of Theoretical Chemistry
Wilfried Aulbur's Home Page

Software

Molcas - Department of Theoretical Chemistry
ACES II Manual Release 2.0
Andersen Department Online Manuals
Basis Sets for CRYSTAL - Mike Towler's page
C2íñCASTEP
CADPAC -- The Cambridge Analytic Derivatives Package
CASTEP and CETEP Pages
CCM Software Catalog
CCM Software Deployment Grid for the ARL MSRC
CCP1 Software - GAMESS-UK
Chemistry Software at the University of Manchester
Counterpoise Corrected Potential Energy Surfaces
CRYSTAL - Electronic Structure of Periodic Systems
CRYSTAL - The Electronic Structure of Periodic Systems
CRYSTAL98 - Auxiliary Basis Sets
CRYSTAL98 Serial Benchmarks
CRYSTAL98
CSE - CRYSTAL
CSE - UKCP
Customization and configuration of XCrySDen
DeFT - CSIR Chemistry Software Exchange
Extensible Computational Chemistry Environment
Format for Gaussian wavefunction file gwfn.data
Free Software (castep-cetep UTILITIES)
GAMESS Home Page
Institut fuer Theoretische Chemie, Pseudopotentiale
Materialia -Materialia-Biosym-faststruc.htc
MO Server
MOLPRO quantum chemistry Package
NWChem - a computational chemistry package
Official Gaussian Web Site
Paratec 4.1 Online Documentation
Q-Chem, Inc. Developer and provider of Quantum Chemistry Software
Quantum Mechanics
Quantum Mechanics-based Software
ROOTHAAN-HARTREE-FOCK GROUND STATE ATOMIC WAVE FUNCTIONS
SAL- Other Scientific Fields - Chemistry, Biology & Related
Schrödinger, Inc Jaguar Program
SCM Home of ADF and BAND (Density Functional codes for chemical research)
THE COLUMBUS HOME PAGE
The EMBED code
The JEEP project - first-principles electronic structure program.
The JEEP project (DFT-PBE GGA-PseudoPot)
The MesoDyn Home Page
The PC GAMESS Homepage
Theoretical software Page - Cambridge
Utilisation d'Embed à l'IDRIS
VASP Group, Theoretical Physics Department, Vienna
VASP Program
WIEN95
WIEN97
XCrySDen - Official Page
XCrySDen as a GUI for CRYSTAL95-98

Articles and Tutorials

Atomic and Molecular Clusters - Publications
C2 Lagrangian and Hamiltonian Mechanics 1998
CAChe Molecular Modeling Tutorials
CAUT Computational Chemistry Modules Index
CHEM1211 - Schaefer Lectures
chem647 '96 - Title - Korea
Chemist's Art Gallery
Classical Physics 1 (Mechanics)
Computational Chemistry and Organic Synthesis
Computational Chemistry List Home
Computer Modelling Methods
Computer simulation in Chemical Engineering
Computer Simulation of Liquids programs
Course Overview for Atomic Scale Simulation
CSE - People - Prof Nicholas Harrison - Publications
Electronic Structure and the Periodic table
ENERGY-MOMENTUM TENSOR
Features Theoretical and Computational Chemistry at Manchester University
FMO Analysis
Foundations of Computational Chemistry Overview
Glactone's Molecular Modeling Exercises
http--antas.agraria.uniss.it-molmod.html
I. Introduction to Computer Simulation
IAN'S INTRODUCTION TO SIMULATED ANNEALING
Internal coordinates
Introduction in MolecularSimulation (CSE)
Introduction to simulation methods
Lagrange and Hamilton Equations for Many-Particle Systems
Lagrange Equations
List of Publications - F. Cora
MatSE 390AS Atomic Scale Simulation
MBO(N)D - Theory and Implementation
Mechanics Problems
Mechanics
Modélisation Moléculaire
Module 2 - Basic Molecular Modelling
Molecular Modeling Reference
Molecular Modelling Resources
Molecular Modelling Teaching Material
Molecular Simulation Course - Exercise
Molecular Simulations Course - Download Course Material
MUG Package for Evaluating Path Integrals (3.1.97)
NCSA Condensed Matter Physics Home Page
NetSci's Science Center Computational Chemistry
Paulette Clancy and Mike Teter - Improved Algorithms for the Computer Simulation of Materials Processing
Periodic Table of Computational Chemistry
Physical Chemistry Simulations
QuanteMM - Theory
Research Molecular Modelling
Rigid(1)
Rotation
Rotational Dynamics
School of Computer Science
Seminar Outline
Statistical mechanics, simulation and times arrow
THE DL_POLY_2 USER MANUAL
Topics in Computational Chemistry
Turbomole - Theory (Lagrange multipliers as constraints )
Tutorials -NIH CCM
Types of coordinates, z-matrices, input files
Understanding Molecular Simulation
Understanding Molecular Simulations - From Algorithms to Applications
Using Fuzzy Logic for Molecular Modeling

DrugDesign QSPR

CMC Modelling Guide
Drug Design
Molecular Database-Library
Molecular Docking Tools from Garrett M. Morris' Home Page

Empirical Force Field

Articles and Tutorials

Bibliography Database for Related to the Embedded Atom Method. (EAM)
Data for EMT - Stoltz
Database of Published Interatomic Parameters - Periodic Table
Dielectric Constants in Forcefields
Embedded Atom Parameters for Intermetallic Alloys
Empirical Methods
FAQ list for Insight II
Force Fields (2)
force fields
Forcefield-Based Simulations - Forcefields
Forcefield-Based Simulations -
GP Srivastava
MULTIVARIABLE OPTIMIZATION APPROCH FOR THE CONSTRUCTION OF MANY-BODY POTENTIALS
Quasi-harmonic Lattice Dynamics
THE DL_POLY_2 USER MANUAL
The Force Matching Method
The Shell Model
The Shell-Model - Introduction

Group and People

DR GALE GROUP MEMBERS
Dr P.D. Battle
Professor C.R.A. Catlow

Software

Classical Electrostatics
FAQ list for Insight II
GULP - General Utility Lattice Program
GULP help file
MARVIN code
Molecular Modelling
New Force Field Development
Obtaining the MARVIN code - Free
Orient 3.2
Per Stoltze - Programs
SAL- Other Scientific Fields - Chemistry, Biology & Related - SOLVATE
Schrödinger, Inc MacroModel Program
SERENA SOFTWARE
SHELL a free energy minimization program
TBMD - L. Colombo
TBMD
The Drexel University Shell-Model Code
Valence Shell Electron Pair Repulsion (VSEPR) - USA
Valence shell electron pair repulsion (VSEPR)
YASP - Yet Another Simulation Package

Groups, Persons

Atomistic Simulation Group (QUB) - Links
Atomistic Simulation Group (QUB)
Battelle Memorial Institute
CCLRC - CSE
Center for Molecular Modeling
Centre for Computational Science QMW
Chemical Structure and Dynamics (CS&D)
Computational Physics - Daan Frenkel
Computer Modelling & Simulation
Condensed Matter and Materials Physics
EMSL Alphabetical Staff Listing
EMSL Theory, Modeling and Simulation
EMSL William R. Wiley Environmental Molecular Sciences Laboratory
Environmental Molecular Sciences Laboratory (EMSL)
Experiences in Using MOE in Academics - JCCG Autumn 1999
Frame-kcm
Francis F. MUGUET Ph.D CHEMISTRY
High Performance Computational Chemistry group homepage
Ian Kerr's Homepage
MatHub
Module 2 - Basic Molecular Modelling
Molecular Beam and Reaction Dynamics Group Home Page
Molecular Modeling Group at DISAABA
Molecular Modeling Home Page
Molecular Vision
Pacific Northwest National Laboratory (PNNL)
Per Stoltze -aue.auc.dk
Per Stoltze
Peter McCluskey's Home Page
Prof. C.R.A. Catlow - Computational Solid State Chemistry
Prof. David Clary
Quantum Theory Project
Simulation Links
W. L. Jorgensen Group
WORKING PARTY ON COMPUTATIONAL CHEMISTRY
WPCC- E-mail list

Links

Computational Physics Resource on the Internet
Francis Muguet's Bookmarks
Theoretical Chemistry Links

Molecular Dynamics

Books, Journals and Articles

Atomic and Molecular Clusters - Publications
Carbon Nanotubes in Electro-mechanical Components and Molecular Motors
Computational Molecular Dynamics Challenges, Methods, Ideas Proceedings of the 2nd International Symposium on Algorithms fo
Mark Miller Publications
Theory Department Publications

Events

MOLECULAR DYNAMICS NEWSLETTER

Links

Molecular Dynamics Home Page
Molecular Dynamics
molecular-dynamics-news discussion list

People and Research Groups

Advanced Materials Processing Research Group
Andreas Dullweber
Anthony Stone personal information
Anthony Stone's home page
Chris Hecker's Home Page
Classical Molecular Dynamics at Ames Laboratory
David F. Coker - Nonadiabatic molecular dynamics simulations
David J. Wales
Dimitrios A. Papaconstantopoulos
Dr.K.H. Wong's home page - Computer Vision Research Laboratory
First Principle MD Group
Fluor Daniel Dynamic Simulation
FP molecular dynamics (MD)
Furio's home page
Homepage of Matt Hodges (2000-02-03)
http--mail.ims.uconn.edu-centers-simul-
Impulse-based Dynamic Simulation
John Wilkins Home Page
Keith Beardmore's Molecular Dynamics Homepage
Liao, Dongyi - MIT
Molecular Dynamics at Loughborough
Molecular Dynamics group
Molecular Dynamics Home Page
Paulette Clancy
Peter McCluskey's Home Page
Quaternion Dynamics
Ravi Bhupathiraju
REED Molecular Dynamics
TBMD -AmesLab
TBMD
The DMN Web Site
The Parrinello Group
Tight Binding Simulations at Ames Laboratory
UIUC MatSE390 Atomic Scale Simulation

Software

[MMTK] PYFAST - AN EXPERIMENTAL MD TOOLKIT
AMBER
Ames Lab Classical Molecular Dynamics Source Code
Anthony Stone Computer programs
Atomic and Molecular Clusters - Software
awtk Introduction (aw covers a range of simulations techniques. )
CHSSI CCM Tight-Binding Software for High Performance Computers
CLICAL for Clifford Algebra Calculations
CSE - UKCP
fhi98PP pseudopotential program
FHImd program packages
kSan Molecular Dynamics
MD Software - Center for Materials Simulation
MDBNCH A molecular dynamics benchmark
MDS A freeware Molecular Dynamics Simulator
MMTK Download Page
MMTK Home Page
Molecular Dynamics (MolDyn)
Molecular Specification Software
MOLMOL - MOLecule analysis and MOLecule display
NTNU HPC Project Software - AMBER
Orient 3.2
Program AALR - Computer simulation package for liquids and solids
SimChemistry for Windows
Simulated Annealing Demo
Softwares - Kent Cambridge
TBMD - L. Colombo
THE CCP5 PROGRAM LIBRARY
The Dynamo programs
The MDRANGE (MDH) program
Tight-Binding Molecular Dynamics
VMD - Visual Molecular Dynamics
XMakemol Homepage
XMD - Molecular Dynamics Program
YASP - Yet Another Simulation Package

Tutorials and Articles

Ames Lab Classical Molecular Dynamics Source Code
Applications on PARAM
Baraff Technical Reports and Reprints
Chris Hecker's Rigid Body Dynamics Information
CMC Modelling Guide
Determination of a screw axis for describing protein motions
Evolutionary Algorithms GA and ES
Impulse-based Dynamic Simulation of Rigid Body Systems
List of Publications
LiveGraphics3D Example Euler Angles
M. Casco MechLab Data Sheet
MBO(N)D - Theory and Implementation
Molecular dynamics - Furio
Molecular Dynamics and Nanotechnology Tutorial Overheads
Molecular Dynamics Simulation of Liquid Water
Molecular dynamics
Order-N Parallel Molecular Dynamics Simulation
Quantum Mechanics The Rigid Rotor
QUANTUM MOLECULAR DYNAMICS
Quaternion and Euler Angle Feedback Control of Underwater Vehicles
Quaternion Dynamics
Quaternion--from Eric Weisstein's World of Mathematics
Rigid Body MD - Symplectic Splitting Methods
Rigid Rotor
Rotation - Tutorial
Rotational Dynamics
Rotational Spectra of Rigid Rotor Molecules
Rotation--from Eric Weisstein's World of Mathematics
SimChemistry for Windows
Simulated Annealing Information, Taygeta Scientific Inc.
The CCP1 Newletter - Ab Initio Classical Trajectories on the Born-Oppenheimer Surface
THE DL_POLY_2 USER MANUAL
The structural chemistry of non-rigid molecules
The TBMD user guide
Visualizing quaternion rotation
Yanhua Zhou Thesis - Title Page
YASP Documentation

Monte Carlo

DAMOCLES Monte Carlo simulation of semiconductor devices
http--www.cooper.edu-engineering-chemechem-monte.html
International Journal on Monte Carlo Methods
INTRODUCTION TO PATH-INTEGRAL METHODS IN PHYSICS AND POLYMER SCIENCE
Mark Newman's homepage
Mark's Monte Carlo page
Molecular Monte Carlo
Monte Carlo Methods and Applications
Monte-Carlo Calculations

Articles & Tutorials

Kinetic Monte Carlo
MCPRO15 - MC Program
monte_carlo

Groups and Persons

Current Research of Rebecca Sutton
Quantum Monte Carlo Home Page - Cavendish Laboratory
quantum Monte Carlo page
Svet's Home Page

Software

Kinetic Monte Carlo -Source code
Program AALR - Computer simulation package for liquids and solids
W. L. Jorgensen Group Chemistry Software List

Quantum Methods

BICON-CEDIT
Gaussian Basis Set Order Form
Mike Towler's CRYSTAL95 resources page
Quantum Simulation Methods
The Calzaferri Research Group
tutorials

People and Research Groups

Dr R D Amos
Hedin Department (GW - method)
Laboratoire de Chimie Theoretique - C.N.R.S
Peter E. Blochl

Publications

Recent and forthcoming methodic publications of the group
The CCP1 Newletter

Software

Atomic and Molecular Clusters - Software
CADPAC -- The Cambridge Analytic Derivatives Package

Tutorials

Center for Computational Quantum Chemistry
Introduction in QuantumChemistry (CSE)
McMaster Chemistry Bader's Theory of Atoms in Molecules
QM-MO Notes
WorkPage Linking New Research

Semiempirical Force Fields

Semichem Main Page

Groups

Department of Chemistry - St. Petersburg State Univ
Dicle Yesilleten's Home Page
Dr. Gregory A. Landrum
HUT-Physics, Computational Physics Group
HUT-Physics, Homepage of EPM Group
John Wilkins Home Page
Michael J. Mehl
Prof. Arias's Xolas Home Page
Roald Hoffmann - Theoretical Chemistry - Cornell University
TBMD
The Calzaferri Research Group
Wingfield Glassey's Home Page

Methods

A Semiempirical Quantum Mechanical Solvation Model for Solvation Free Energies in All Alkane Solvents
A Transferable Tight Binding Potentia by L. Miglio
Applications of a Parameterized Tight-Binding Method on a Parallel Machine
CAU Kiel Genetic algorithm for band-structure parameters
Electromagnetic fields in empirical tight binding theory
Electron Molecular Dynamics - TBMethod
Empirical & semi-empirical MO theory - Extended Hückel method
Empirical Tight Binding
Hückel Molecular Orbital Programs
Local basis `` Ab initio Tight Binding
O(N) Tight-Binding Molecular Dynamics on the T3D
TBMD
The TBMD user guide
The YAeHMOP Home Page
Tight-Binding parameters periodic table
TIGHT-BINDING PARAMETRIZATION OF FIRST-PRINCIPLES RESULTS

Publications

Band and local properties of the electronic structure of NiCl2
Complex Systems Theory Preprint-Reprint Server
DoD Users Group Conference
Greg Landrum's Ph.D. Thesis
Recent work with Tight-Binding Molecular Dynamics at Ames Lab
TABLES OF PARAMETERS for EH
TBS of Amorphous and Liquid Carbon
Tight-Binding MRS proc Paper
Tight-Binding Study of Tilt Grain Boundaries in Diamond
VIBRONIC EXTENDED HÜCKEL THEORY AND THE FORCES IN MOLECULES

Software

ADKP - TBMD
BICON-CEDIT
CNDO 4.0
DoD Tight-Binding Fitting Code
Downloading the DoD Tight-Binding Fitting Code
Empirical Methods
Extended Huckel Theory
Moapc93
Molecular modelling, structure drawing, Semi-empirical calculations, structure display, MOPAC, solvation energy, MM2
Schrödinger, Inc MOPAC 2000 Program
STATIC A Scalable Tight-Binding Total Energy Evaluation Code
STATIC About Version 1.11
TBMD Software
The TBMD user guide
The YAeHMOP Home Page
Tight-Binding Molecular Dynamics
Tight-Binding parameters periodic table
Xolas Project
YAeHMOP Tools for ADF
Yet Another Extended Hückel Molecular Orbital Package BR(YAeHMOP) BRUser Manual version 1.0
ZINDO

Software

A Parallel Molecular Dynamics Code for the Simulation of Ice and Hydrate Crystal Structures
Atomic and Molecular Clusters - Software
BIGMAC homepage
Chemistry Applications at CSCS (Frame)
Computer Physics Communications Program Library Index
Computer programs in physics and physical chemistry
Experiences in Using MOE in Academics - JCCG Autumn 1999
ftp Archive of Molden
Molden 3.6 for Windows95, 98 and NT
MOLDEN a visualization program of molecular and electronic structure
MOLMOL - MOLecule analysis and MOLecule display
Software - Cecam links
Standardization of computational chemistry software.
The Molden Tutorial Pages

Static, Optimization and Vizualization

Groups and Persons

David Deaven's Research Page
Dr David J. Wales
Home Page of Bernd Pfrommer
MRC Bioinformatics and Structural Analysis Project
Oliver Smart's home page
Wales group home page clusters, energy landscapes and global minima

Methods

A Comparison of the Properties of Two Isomers - Azulene and Naphthalene
ENERGY GRADIENTS AND GEOMETRY OPTIMIZATION
From Genetic Algorithms To Efficient Optimization
Genetic Algorithm - Ames Laboratory
Genetic Algorithm Structural Optimization
Genetic Algorithms and the Thomson Problem
Geometry Optimization and Conformational Analysis through Generalized Simulated Annealing
Geometry Optimization
GMIN User Guide
Large Scale Geometry Optimisation
Linear Optimisation and Numerical Analysis MX3503
Minimising Investment with Dynamic Simulation
MULTIVARIABLE OPTIMIZATION APPROCH FOR THE CONSTRUCTION OF MANY-BODY POTENTIALS
Optimization in Physics
Optimization lectures Lecture 1(a) Introduction
The reaction coordinate and the potential energy surface

Publications

Adaption of Simulated Annealing to Chemical Optimization Problems
C2-3 Hamiltonian Mechanics 1998 Bibliography
David Deaven's Reprints
Optimization Methods and Software
SPRINGER TOOLBAR

Software

Algorithmic Generation of Molecular Structures
ASA-README.html file of Lester Ingber's Code and Reprint Archive
DGSOL
GMIN manual.
GMin Program
http--www-fp.mcs.anl.gov-otc-Guide-gifs-new-bar.gif
LoptCG - Script for numerical gradient optimization
Macromodel Home Page
MOLDEN a visualization program of molecular and electronic structure
NEOS Guide Optimization Software
Optimization Methods and Software
software - BIP
STATIC A Scalable Tight-Binding Total Energy Evaluation Code
XMakemol page.


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