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Atomic Scale Simulation

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
Ab Initio Many-Body Theory
Ab initio Quasiparticle band structures from GW calculations
Ab-initio Molecular Dynamics
Additional Publications of Prof. Perdew
AIMP Group. Recent Publications.
AIMPRO Group Thesis Page
An ab Initio Study of Biological Systems
ATMOL DOCUMENTATION SYSTEM
Atomic Reference Data for Electronic Structure Calculations
Atomic valences and bond orders for crystals in HF SCF theory
Augmented planewaves in the study of electronic structures
Band and local properties of the electronic structure of NiCl2
Basics of Density Functional Theory Page 1
Car - Parrinello Code - Tutorial
Center for Computational Quantum Chemistry
Clarkson University Relativistic Effective Potential Data Base
Computational Thermochemistry
Conquest An O(N) DFT Code
Counterpoise Corrected Potential Energy Surface
CPMD - Car-Parrinello Molecular Dynamics Manual
CQCIntroductions and Tutorials
CRYSTAL - Publications 1981-2000
CRYSTAL users References
CSE - People - Dr Klaus Doll - Publications
CSE - People - Prof Nicholas Harrison - Publications
Current First Principles Calculations Research
Density Functional Methods
Density Functional Theory -ccl
Density functional theory in periodic systems using local Gaussian basis sets
Density Functional Theory
Department of Theoretical Chemistry Molcas Downloads
Development and Application of Embedded Cluster Techniques
DMol - Theory and Implementation
Dosscript to calculate the density of state
Dr. Schaefer's Chem 1211 Web Page
E.K.U Gross - University of Würzburg
Efficient Real-Space Solution of the Kohn-Sham Equations with Multiscale Techniques
Efficient Real-Space Solution
Electronic Structure and Periodicity
Electronic Structure Methods With Applications to Amorphous Semiconductors
Electronic, cohesive and thermodynamic properties of magnesium and aluminium oxides PhD Thesis of Ruth Franco Álvarez-Uría
Embed informations
EMBED96 (RHF-UHF All-electron-Pseudopotential Version) An ab-initio LCAO-HF Program for Local Defects in Crystals User's Manual
Embedding schemes
EMSL Ab Initio Methods Benchmark Report -- Overview
EMSL Ab Initio Methods Benchmark Report
EMSL HPCC NWChem and Fully Distributed Parallel Applications
EMSL HPCC Publications
Exchange-Correlation energy from LDA to GGA and beyond
Exstrom Laboratories - Electronic Band Structure Calculations
Fermi level
FHI Publications
FHI Seminar - Triestre
FHI Theory Department Publications 2000
fhi98 - Total Energy and Force Methods and ab initio Molecular Dynamics
FHI98md - Practical Session
First Principles Calculations
First Principles Molecular Dynamics Calculations Basic Theory and Applications
First Principles Simulation of Materials Properties
Fundamentals of Density Functional Theory
Gamess Users List Local Archive By Subject
Gordon Publications
HF Study of Chemical Bonding in Crystalline Titanium Oxides
III Convegno Nazionale di Informatica Chimica
Important papers for electronic structure calculations
Introduction in Quantum Chemistry
Introduction to Molecular Approaches of Density Functional Theory
ITD - Publications
Jones Ortiz Ceperley Many-Body Atoms Molecules In Magnetic Fields
José Luís Martins Research
LDA, GGA and meta-GGA calculations using the FP-LAPW method
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
Macroscopic polarization as a Berry phase of the electronic wavefunctions theory and applications
Mike Towler - Publications
Molecular Modeling Reference
MOLPRO Users Manual
NIC Series Volume 1 Modern Methods and Algorithms of Quantum Chemistry - Proceedings
NWChem User Manual
On-line Publications produced with CASTEP and CETEP
On-line Reports and Publications
Papers CMT Group - Uppsala
Parallel ab-initio molecular dynamics P
Parallel Methods for First Principles Materials Simulation
PAW-FAQ
Population Analysis in Plane Wave Electronic Structure Calculations
Population Analysis of Plane Wave Electronic Structure Calculations of Bulk Materials
Population Analysis of Plane Wave Pseudopotential Calculations Version 3.0
Pre-defined k-point sets for Crystalline calculations
Prerequisites for reliable modeling with first-principles methods
Prerequisites for reliable modelling with first-principles methods
Present Status of Computational Condensed Matter Physics
Press Release The Nobel Prize in Chemistry 1998
Prof. R. Jones Publications
Pseudopotentials for ab initio electronic structure calculations
Psi-k Computer Course on Molecular Dynamics
Publications - Hannes Jónsson
Publications - Lev Kantorovich
Publications - R. Jones (AI meth Semiconductors)
Publications of NCSA Condensed Matter Physics Group
Publications Theoretical and Computational Chemistry at Manchester University
Publications, Uwe Birkenheuer, MPI-PKS Dresden
QMCAT - Quantum Mechanical Computational and Analysis Tools
Quantum Chemistry - Practical Exercises
QUANTUM MOLECULAR DYNAMICS
Recent publications www.qchem.pnpi.spb.ru
Relativistic Effects in Heavy-Element Chemistry And Physics
Research interests and experience - L. Kantorovich
S. J. Clark -publications
S.J. Clark - Thesis
Scientific American Feature Article - Quantum Computing with Molecules June 1998
Self-Interaction Corrected Approach to Localized States in Solids
SISSA-ISAS - Condensed Matter Sector PhD Theses
Stefan Birner Density of states (Essay)
Table of Contents, How to use the Herman-Skillman code
Teaching Chemistry With Gaussian
The CCP1 Newletter
The constrained-moment method Theory and applications
The EMBED code - F. Cora
The EMBED code
The FHI98MD Program References
The mechanism of tritium diffusion in lithium oxide
The Plane-Wave Pseudopotential Method
Theoretical and Computational Chemistry at Manchester Univ
Theory Department Publications -mpg
Theory of Atoms in Molecules Introduction
Thesis - Techniques and Applications of Quantum Monte Carlo
Thomas Beck Group Home Page
Time-Dependent Density Functional Theory
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
Using the Plane Wave Code
Utilisation d'Embed à l'IDRIS
VASP - Monopole, Dipole and Quadrupole corrections
Visualization of hydrogen-like orbitals for atomic physics
Where are the electrons - ED

Basis Sets and ECP

4.6 Non-orthogonal orbitals
5. Localised basis-set
5.6 Non-local pseudopotential
A database of JEEP pseudopotentials
AIMP data libraries
Clarkson University Relativistic Effective Potential Database
CRYSTAL98 - Basis Sets
ECP - MOLCAS
Effective potentials
EMSL Computational Results DataBase
EMSL Products
Energy-Consistent Pseudopotentials of the Stuttgart-Bonn Group
fhi98PP pseudopotential program
Gaussian Basis Set Order Form
Institut fuer Theoretische Chemie, Pseudopotentiale
Localised spherical-wave basis set...
Molcas basis set library
MOLCAS basis sets
MOLPRO Basis Query
MOLPRO Basis Set Library
Plane Waves and Pseudopotentials
PNPI Quantum chemistry group
Pseudopotentials - José Luís Martins
Pseudopotentials, ECPs
The Application of Total Energy Pseudopotential Calculations to Biological Molecules First Year Report
The Pseudopotential Approximation

Links

CPMD COMMUNITY
Electronic Structure Exchange

People and Groups

Ab Initio Physics Research - MIT
Ab Initio Physics Research -Joannopoulos Research Group at MIT
AIM Project Group
Alain St-Amant
Andersen Department
Andrew Canning
Andy Schofield's TCM Home Page
Ángel Martín Pendás HomePage
Atomistic Simulation Group (QUB)
Atomistic Simulation Group
Atomistic Simulation of Solids and Surfaces
BNL Electronic Structure Theory
Cambridge Theoretical Chemistry
Carlo Cavazzoni Home page
Carlo Cavazzoni
CASTEP and CETEP Pages
Catherine Stampfl
CCP9
Center for Computational Quantum Chemistry
Clifford E. Dykstra
Computational and Theoretical Chemistry at Manchester University
Computational Materials Science Group
Computational, Theoretical and Quantum Chemistry Resources
Computer Center of IMS
CPMD Simulation - Vrije Universiteit Amsterdam
CSE - CCP1 - Working Group
CSE - CCP1
CSE - People - Dr Barry Searle
CSE - People - Dr Klaus Doll
CSE - People - Dr Nic Harrison
CSE - People - n.m.harrison
CSE - People - p.j.d.lindan
CSE - People
D-A-CH - Hafner - english
David Bird's Home Page
Davy Faraday Research Laboratory
Dr William C. Mackrodt
Dr. Furio Cora'
Dr. Lars Ojamäe's Home Page
Dr. Lidunka Vocadlo
Dr. Philip Lindan
E.K.U Gross, DFT Group - University of Würzburg
Electron Theory, MPI Stuttgart, Germany
Electronic Structure Exchange
Electronic Structure Group Homepage
Electronic Structure Group, pluto.phys.nwu.edu
Electronic structure theory and calculations Group - Paris
EMSL Edoardo Apra
EMSL Gregory K Schenter
EMSL High Performance Computational Chemistry
EMSL MSCF Request for Proposals
Equipo de Investigacion en Quimica Cuantica de Estado Solido
FHI - Theory Department
Fritz-Haber Institut -Theory Department
Fritz-Haber-Institut der Max-Planck-Gesellschaft -Theory Department
Georg Kern
Gordon Group Home Page
Hannes Jónsson, Hannes Jonsson
Home of Skyman
Home page for Wolfgang Eisfeld
home page
Homepage of Shubin Liu
HUT-Physics, Computational Physics Group
HUT-Physics, Homepage of EPM Group
Info for Malte von Arnim
Jerry Greenberg's Home Page
Jim Chelikowsky
John A. Pople
John Finney
John P. Perdew
Jorge Kohanoff home page
José Luís Martins Home Page
Keele Computational Physics Group Homepage
Kim's Research Group
Lester Group Home Page
LEV KANTOROVICH
M. J. Gillan home page
M. W. Finnis
Marshall Stoneham's Home Page
Matt Segall's Home Page
Max-Planck-Institute Stuttgart - Parrinello's group
Michael Maus
Miguel Alvarez Blanco HomePage
Mike Gillan
Mike Gillan's Virtual Matter Laboratory
Mike Towler
Mike Towler's CRYSTAL95 resources page
Morokuma Group
MSCF - MS3
Ole H. Nielsen
Oxford relativistic atomic and molecular theory group
P. Kratzer
PAW-Main (IBM)
Pedro Salvador Home Page
Personal communication
Personal data - Tone Kokalj
Peter B Karadakov's Research
Peter E. Blochl
Peter Haynes - Theory of Condensed Matter
Peter Haynes Links Page
PICS- PARTNERSHIP IN COMPUTATIONAL SCIENCE
PNPI Quantum chemistry group - Rusia
PNPI Quantum chemistry group
Prof Mike Gillan
Prof R Jones
Prof. Hans-Joachim Werner
Professor Gabriel Balint-Kurti
Psi - Electronic structure of solids and surfaces
Psi-k 2000 Conference
Quantum Chemistry Group HomePage
Quantum Institute - Old Home Page
Quantum Mechanics-based Software
Rajiv Shah's Home Page
Research Activities at Theoretical Chemistry Group in Torino
Research Group of Prof. J. Manz
Rex Godby
Richard Martin, UIUC Physics
Robert Polly's homepage
Schrödinger, Inc
Sprik group
Steve Parker
Stewart Clark - Univeristy of Durham
Task Force Project Car-Parrinello Molecular Dynamics
TCM Group Members
Terakura Theory Group
The AIMPRO Group
The Network Psi-k
The Network
The Parrinello Group
The Psi-k Network
Theoretical Chemistry at TU-Vienna
Theoretical Chemistry Group in Torino
Theoretical Chemistry Group Staff in Torino
Theoretical Chemistry, Technische Universitaet Muenchen
Theoretical Chemistry, TU Muenchen, Research Interests
Theoretische Chemie, TU Muenchen, Dr. habil. Uwe Birkenheuer
Theory Department Prof. Dr. Klaus Hermann
This is the muffin tin homepage
Thrular Group
UCL, PCPM - Condensed matter theory - ab initio computations
UK Car-Parrinello Consortium
Ursula Röthlisberger Home Page
Uwe Birkenheuer, MPI-PKS Dresden
Valera Veryazov
VASP Group, Theoretical Physics Department, Vienna
Vic Saunders
Victor Luana HomePage
Virtual Matter Laboratory front page
VU Research Group - Department of Theoretical Chemistry
Welcome to Department of Theoretical Chemistry
Wilfried Aulbur's Home Page
Ziegler Home Page

Software

Molcas - Department of Theoretical Chemistry
Abacus Software
ACES II Manual Release 2.0
ACRES The Electronic Structure Code on Parallel Computers
AIM2000 - A Program to Analyse and Visualize Atoms in Molecules
Andersen Department Online Manuals
Available deMon Modules
Basis Sets for CRYSTAL - Mike Towler's page
C2íñCASTEP
CADPAC -- The Cambridge Analytic Derivatives Package
Car - Parrinello Code - Spring College in computational Physiscs
Car - Parrinello Code.
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
Computational Chemistry, Molecular Modeling (Soaring Bear)
Conquest An O(N) DFT Code
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 (CETEP)
CSE - UKCP
Customization and configuration of XCrySDen
Dalton home page
DeFT - CSIR Chemistry Software Exchange
DeFT, version 2.2
deMon Users' Home Page
Department of Theoretical Chemistry - Molcas
DoD Planewave A General Scalable Density Functional Code
DoD-Planewave - A General Scalable Density Functional Code Planewave
DOS - Density of States
EMBED96 (RHF-UHF All-electron-Pseudopotential Version) An ab-initio LCAO-HF Program for Local Defects in Crystals User's Manual
Extensible Computational Chemistry Environment
FHI98md download page
FHI98md
Format for Gaussian wavefunction file gwfn.data
Free Software (castep-cetep UTILITIES)
GAMESS Home Page
GAMESS UK - Computing for Science CFS Ltd.
Gaussian on abacus and abacus2
Institut fuer Theoretische Chemie, Pseudopotentiale
LDA Code
Materialia -Materialia-Biosym-faststruc.htc
MO Server
Molcas
Molpro Manual
MOLPRO quantum chemistry Package - Home Page
MOLPRO quantum chemistry Package
MSCAT - Quantum Mechanical Computational and Analysis Tools
NWChem - a computational chemistry package
Official Gaussian Web Site
Parallel ab-initio molecular dynamics
Parallel ab-initio molecular dynamics P
Paratec 4.1 Online Documentation
POLYMER version 1.0 - abinitio 3d periodicity
Pseudopotentials - José Luís Martins
Q-Chem, Inc. Developer and provider of Quantum Chemistry Software
QMCAT - Quantum Mechanical Computational and Analysis Tools
QMView User's Guide
Quantum Mechanical Computational and Analysis Tools
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)
Software - Dipartimento di Chimica IFM
THE COLUMBUS HOME PAGE
The EMBED code - Furio Cora
The EMBED code
The JEEP project - first-principles electronic structure program.
The JEEP project (DFT-PBE GGA-PseudoPot)
The JEEP project
The MesoDyn Home Page
The PC GAMESS Homepage
Theoretical software Page - Cambridge
Uppsala University Structure Factor Server
user-friendly package for plane-waved DFT codes CASTEP-CETEP-VASP
Using the Plane Wave Code
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

A Crystallographic and PM3 SCF-MO Investigation of Strong OH... [pi]-Alkene and Alkyne Hydrogen Bonding Interactions
An ab Initio Study of Biological Systems, PhD Thesis of Matthew Segall
An Introduction to Computational Physics, Tao Pang's Book
Annual Report
Atomic and Molecular Clusters - Publications
C2 Lagrangian and Hamiltonian Mechanics 1998
CAChe Molecular Modeling Tutorials
CAUT Computational Chemistry Course Materials
CAUT Computational Chemistry Modules Index
CHEM1211 - Schaefer Lectures
chem647 '96 - Title - Korea
Chemdex
Chemical Collaboratories using World-Wide Web Servers and EyeChem Based Viewers
Chemistry Sites and Journals
Chemist's Art Gallery
Classical Physics 1 (Mechanics)
Complex Structure in Tetrahedral Semiconductors - Thesis
Computational Chemistry and Organic Synthesis
Computational Chemistry List Home
Computational Methods for Atomistic Simulations of Materials
Computer Modelling Methods
Computer simulation in Chemical Engineering
Computer Simulation of Liquids programs
Constraints and Restraints
Course Overview for Atomic Scale Simulation - links
Course Overview for Atomic Scale Simulation
Crystal Growth, Twinning and Defects
Crystal Lattice Structures -- Index by Space Group
Crystal Lattice Structures
CSE - People - Prof Nicholas Harrison - Publications
Describing the interaction in Systems
Dictionary of Computational Chemistry
Electronic Structure and the Periodic table
EMBED96, AN HARTREE-FOCK AB INITIO PROGRAM
Encyclopedia of Computational Chemistry - John Wiley & Sons, Ltd.
ENERGY-MOMENTUM TENSOR
Ewald Sum
Ewald Sums
Features Theoretical and Computational Chemistry at Manchester University
FMO Analysis
Foundations of Computational Chemistry Overview
Free energy calculations
Geometry Optimization
Glactone's Molecular Modeling Exercises
Henry S. Rzepa
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 Computational Chemistry
Introduction to simulation methods
Introductory Computational Chemistry Material
Journal of the Chemical Computing Group
Kali-Jot Drawing with Symmetry Group
Kernel polynomial method and Fermi Operator Expansion method
Lagrange and Hamilton Equations for Many-Particle Systems
Lagrange Equations
Lectures on Simulation Methods, Ceperley
List of Publications - F. Cora
Materials Modeling
Mathematical Challenges from Theoretical-Computational Chemistry
MatSE 390AS Atomic Scale Simulation
MBO(N)D - Theory and Implementation
Mechanics Problems
Mechanics
Methods in Molecular Simulation 2000
Modélisation Moléculaire
MoDL - Molecular Dynamics Language
Module 2 - Basic Molecular Modelling
Molecular Dynamics and Nanotechnology Tutorial Overheads
Molecular Modeling Page
Molecular Modeling Reference
Molecular Modelling Resources
Molecular Modelling Teaching Material
Molecular models for biology, chemistry, engineering
Molecular Simulation Course - Exercise
Molecular Simulation Course homepage
Molecular Simulation Course
Molecular Simulations Course - Download Course Material
Molecules in the Classroom-UMass Amherst
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 Boundary Conditions
Periodic Table of Computational Chemistry
PhD Thesis - Molecular Simulation
PhD Thesis at SISSA
Physical Chemistry Simulations
PM3 and ab initio studies on the C8H8 potential energy surface
Pre-defined k-point sets for Crystalline calculations hexagonal lattices
Pre-defined k-point sets for Crystalline calculations simple cubic lattices
Pre-defined k-point sets for Crystalline calculations
Preprints - Walter Schottky Institut
Published Literature on ACRES
QuanteMM - Theory
QUANTUM MOLECULAR - A.J. Zukaitis PhD Thesis
Recent Publications - monod.biomath.nyu.edu
Research Molecular Modelling
Rigid(1)
Rotation
Rotational Dynamics
SC680 - Molecular Modelling Course
School of Computer Science
Scientific Visualization of Chemical Systems
Searching the potential energy surface
Seminar Outline
Statistical mechanics, simulation and times arrow
STOCHASTIC MOLECULAR OPTIMIZATION USING GENERALIZED SIMULATED ANNEALING
Teachers Workshop - Materials Science and Technology
The Discover Program - Introduction and Overview
THE DL_POLY_2 USER MANUAL
The Harrison Group Small Molecule Visualization Web Page
The He-LiH potential energy surface revisited.
The Potential Energy Surface
Theory of Atoms in Molecules Introduction
Topics in Computational Chemistry
Turbomole - Theory (Lagrange multipliers as constraints )
Tutorials - Leonid V. Zhigilei
Tutorials -NIH CCM
Types of coordinates, z-matrices, input files
UIUC MatSE 390AS Atomic Scale Simulation
Understanding Molecular Simulation
Understanding Molecular Simulations - From Algorithms to Applications
Understanding Molecular Simulations
Using Fuzzy Logic for Molecular Modeling
Wallpaper Groups (Plane Symmetry Groups)
Xmgr help
Z-matrix Sample Inputs

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

Amber Manuals
Analytic Potentials and Molecular Dynamics Simulation
Bibliography Database for Related to the Embedded Atom Method. (EAM)
Comparison of Solvation Packages
Data for EMT - Stoltz
Database of Published Interatomic Parameters - Periodic Table
Dielectric Constants in Forcefields
Distributed Multipole Representation of External Fields
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
KKY Potential Model - water
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
U of M Solvation Models and Software Home Page

Group and People

DR GALE GROUP MEMBERS
Dr P.D. Battle
Homepage of Peter Kroll
Professor C.R.A. Catlow

Software

C code for Brenner Potential
Classical Electrostatics
DL_POLY
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
TINKER Molecular Modeling Package
Valence Shell Electron Pair Repulsion (VSEPR) - USA
Valence shell electron pair repulsion (VSEPR)
YASP - Yet Another Simulation Package

Links

Australian Chemistry Network - Other Chemistry Sites
Bookmarks for Eduardo Bringa
ChemIndustry.com website directory
Computational Chemistry, Molecular Modeling (Soaring Bear)
Computational Facilities - Morokuma Group
Computational Physics Resource on the Internet
Computer Modelling of Ceramics
Computers in Physics Home Page
Curotto Emanuele's Links to Molecular dynamics research groups
Francis Muguet's Bookmarks
Homepage Group Prof. Siehl, Ulm University
Links - Atomistic Simulation Group (QUB)
LInks - KAIST, Korea
Links to chemistry and physics sites of interest
Liverpool Chemistry - Links
MolModelling Chemistry on the Internet
MolModelling WWW Resources for Computational Chemists
Morokuma - Related Links
Phil Lindan - Computer simulation and general science links
Quantum Chemistry Literature DataBase
Quantum Chemistry on the Web
Some Computational Chemistry Links
THE CCP5 PROGRAM LIBRARY
The OpenScience Project's Links - Chemistry - Theoretical and Computational
Theoretical Chemistry links ...
Theoretical Chemistry links, Stuttgart Univ.
Theoretical Chemistry Links
USEFUL LINKS
Web Sites of Interest

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
Data-parallel molecular dynamics with neighbor-lists P
Mark Miller Publications
Molecular Dynamics - Kaist, Korea
Molecular Dynamics Publications
Theory Department Publications

Events

MOLECULAR DYNAMICS NEWSLETTER

Links

CCP5 COMPUTER SIMULATION OF CONDENSED PHASES
Curotto Emanuele's Links to Molecular dynamics research groups
Keith Beardmore's Molecular Dynamics Homepage
Molecular Dynamics Home Page
Molecular Dynamics Mailing List
Molecular Dynamics on the WWW
Molecular Dynamics
molecular-dynamics-news discussion list
Molecular-dynamics-news email list

People and Research Groups

About Professor Jeremy Schofield (Physical Chemistry)
Advanced Materials Processing Research Group
Andreas Dullweber
Anthony Stone personal information
Anthony Stone's home page
ANU RSC Liquid State Chemical Physics Group Home Page
Chris Hecker's Home Page
Classical Molecular Dynamics at Ames Laboratory
Cummings group WWW server
David F. Coker - Nonadiabatic molecular dynamics simulations
David J. Wales
David Nicholson D.Sc. Ph.D. FRSC
Dimitrios A. Papaconstantopoulos
Dr Neil Allan
Dr.K.H. Wong's home page - Computer Vision Research Laboratory
First Principle MD Group
Fluid Dynamics Group - Los Alamos National Laboratory
Fluor Daniel Dynamic Simulation
FP molecular dynamics (MD)
Fritz-Haber-Institut der Max-Planck-Gesellschaft -Theory Department
Furio's home page
Homepage of Matt Hodges (2000-02-03)
http--mail.ims.uconn.edu-centers-simul-
IBS Welcome page of the Laboratory of Molecular Dynamics (Laboratoire de Dynamique Moleculaire LDM)
Impulse-based Dynamic Simulation
John Wilkins Home Page
Keith Beardmore's Homepage
Keith Beardmore's Molecular Dynamics Homepage
Ken-ichi Saitoh's home page (English)
Kim Group
Liao, Dongyi - MIT
Martinez Group
Molecular Dynamics at Loughborough
Molecular Dynamics group - nl
Molecular Dynamics group
Molecular Dynamics Home Page
Molecular Dynamics Studies at CNLS
Molecular Dynamics, Inc. News & Analysis - Hoover's Online
Molecular Simulations Laboratory - University of Illinois at Chicago
molecular-dynamics-news discussion list
OutBox page for Eduardo M Bringa
Paulette Clancy
Peter McCluskey's Home Page
QMW Physics Dr. Ramzi Kutteh
Quaternion Dynamics
Ravi Bhupathiraju
REED Molecular Dynamics
Saitoh's research on Molecular Dynamics
Shujia ZHOU
TBMD -AmesLab
TBMD
The DMN Web Site
The Fritz Haber Center for Molecular Dynamics Research
The Parrinello Group
The van Gunsteren group's home page
Tight Binding Simulations at Ames Laboratory
UIUC MatSE390 Atomic Scale Simulation

Projects

MBSF Project - Nonequilibrium Molecular Dynamics
MBSF Project WWW Home Page
NAMD - Scalable Molecular Dynamics

Software

[MMTK] PYFAST - AN EXPERIMENTAL MD TOOLKIT
3-D Molecular Dynamics Software
AL_CMD Parallel Source Code Available
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. )
Car - Parrinello Code
CHSSI CCM Tight-Binding Software for High Performance Computers
CLICAL for Clifford Algebra Calculations
Computer Simulation of Liquids programs - Allen & Tildes;ey
CSE - UKCP
DL_POLY
EGO - A Parallel Program for MD Simulations of Biomolecules
EGO_VIII A molecular dynamics program
fhi98PP pseudopotential program
FHImd program packages
FMD - Fast Molecular Dynamics
GROningen MAchine for Chemical Simulations
Informations on MDBNCH, a molecular dynamics benchmark
kSan Molecular Dynamics
Large-Scale Molecular Dynamics Simulations SPaSM and SPMD
LDRD Project - Simulation Codes
MBSF Project - Simulation Code NEMDGB
MBSF Project - Simulation Codes NEMDSF
MD Software - Center for Materials Simulation
MD Software - Theoretical Biophysics Group
MDBNCH A molecular dynamics benchmark
MDS A freeware Molecular Dynamics Simulator
MDynamix - a Molecular Dynamics Program
MMTK Download Page
MMTK Home Page
MOLDY - A GENERAL-PURPOSE MD CODE
moldy - ccl
Moldy User's ManualRelease Revision 2.13
MOLDY
Molecular Dynamics - José Luís Martins
Molecular Dynamics (MolDyn)
Molecular Modelling Toolkit
Molecular Specification Software
MOLMOL - MOLecule analysis and MOLecule display
NAMD - Scalable Molecular Dynamics
NEMD - NonEquilibrium MD
NTNU HPC Project Software - AMBER
OpenMP Molecular Dynamics Simulation using the Velocity Verlet Time Integration Scheme
Orient 3.2
ORIENT 4.2 manual
Parallel ab-initio molecular dynamics P
Program AALR - Computer simulation package for liquids and solids
ROAR Home Page - similar with AMBER
Shell-Dynamo
SimChemistry for Windows
Simulated Annealing Demo
Software in the Md Group
Softwares - Kent Cambridge
SPaSM's home
TBMD - L. Colombo
THE CCP5 PROGRAM LIBRARY
The DL_POLY Molecular Simulation Package
The Dynamo programs
The MDRANGE (MDH) program
The Molecular Modelling Toolkit 2.0
Tight-Binding Molecular Dynamics
VMD - Visual Molecular Dynamics
XMakemol Homepage
XMD - Molecular Dynamics Program
X-PLOR On-line Manual
X-PLOR
YASP - Yet Another Simulation Package
YASP Documentation

Tutorials and Articles

Ab initio molecular dynamics simulation of reactions
AboutNEMD.html
Ames Lab Classical Molecular Dynamics Source Code
Applications on PARAM
Atomic pair distribution function
Baraff Technical Reports and Reprints
Basic Simulation Techniques
Calculating Accurate Free Energies of Solids Directly From Simulations
Chris Hecker's Rigid Body Dynamics Information
CMC Modelling Guide
Data-parallel molecular dynamics with neighbor-lists P
Determination of a screw axis for describing protein motions
Dynamics, Chaos, and Molecular Modeling
EGO - List of publications
Evolutionary Algorithms GA and ES
Exploring Thermodynamic Phase Space in Style with Constant Pressure MD
FHI98md - Practical Session
First Principles Molecular Dynamics Calculations Basic Theory and Applications
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
Melting line of aluminum from simulations of coexisting phases
Molecular dynamics - Furio
Molecular Dynamics - tutorials
Molecular Dynamics - XPLOR
Molecular Dynamics and Nanotechnology Tutorial Overheads
Molecular dynamics for defects in semiconductors
Molecular Dynamics Movies using VMD
Molecular Dynamics Simulation of Carbon Nanotube Based Gears
Molecular Dynamics Simulation of Liquid Water
Non-adiabatic MD
Nonadiabatic Molecular Dynamics Methods for Diffusion
Order-N Parallel Molecular Dynamics Simulation
Paper 2 Briels and Tepper, Crystal growth of the Lennard-Jones (100) surface by means of equilibrium and nonequilibrium molecu
Psi-k Computer Course on Molecular Dynamics
Publications in the field of Molecular Dynamics
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
quaternions
Raymond Kapral - Chemical Physics Theory Group
Rigid Body MD - Symplectic Splitting Methods
Rigid Rotor
Rigid-Body Coordinate Space
Rotation - Tutorial
Rotational Dynamics
Rotational Spectra of Rigid Rotor Molecules
Rotation--from Eric Weisstein's World of Mathematics
Shape Analysis of Molecular Dynamics
SimChemistry for Windows
Simulated Annealing Information, Taygeta Scientific Inc.
Simulation Performance of a Non-Equilibrium Molecular Dynamics Method
The CCP1 Newletter - Ab Initio Classical Trajectories on the Born-Oppenheimer Surface
THE DL_POLY_2 USER MANUAL
The mmtk Archives
The structural chemistry of non-rigid molecules
The TBMD user guide
UIUC MatSE 390AS Atomic Scale Simulation
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 Tutorials
monte_carlo

Groups and Persons

Current Research of Rebecca Sutton
Molecular Monte Carlo Home Page
Quantum Monte Carlo Home Page - Cavendish Laboratory
quantum Monte Carlo page
Stu Whittington - Group Homepage.
Svet's Home Page
The Cambridge quantum Monte Carlo research program
Welcome to the Molecular Monte Carlo Home Page

Software

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

Organizations, Groups, Persons

Anthony Stone's home page
Applying Molecular Modeling
Arnold Neumaier
Atomic and Molecular Physics
Atomistic Simulation Group (QUB) - Links
Atomistic Simulation Group (QUB)
Battelle Memorial Institute
C4 Group
CCLRC - CSE
Center for Molecular Modeling
Center for Research on Computation and its Applications (CERCA)
Centre for Computational Science QMW
Chemical Structure and Dynamics (CS&D)
Chemistry@Surrey Laboratories
Christopher J. Cramer
Computational and Theoretical Chemistry at Manchester University
Computational Chemistry at Inst. of Chem. Physics in Chernogolovka
Computational Physics - Daan Frenkel
Computer Modelling & Simulation
COMPUTER MODELLING OF MOLECULES AND SOLIDS - Dr. N. L. Allan
Condensed Matter and Materials Physics
CSE - Collaborative computational projects
David Nicholson D.Sc. Ph.D. FRSC
Department of Chemistry, Imperial College.
Dr. Furio Cora'
Ellad Tadmor - Israel Institute of Technology
EMANUELE CUROTTO'S HOME PAGE
EMSL Alphabetical Staff Listing
EMSL Gregory K Schenter
EMSL Theory, Modeling and Simulation
EMSL William R. Wiley Environmental Molecular Sciences Laboratory
Environmental Molecular Sciences Laboratory (EMSL)
European NANOPHASE Network
Experiences in Using MOE in Academics - JCCG Autumn 1999
Frame-kcm
Francis F. MUGUET Ph.D CHEMISTRY
Furio's home page
Gabriel Balint-Kurti's Research and Teaching Page
Henry S. Rzepa
High Performance Computational Chemistry group homepage
Hitoshi GOTOH
Home page for rs2.ch.liv.ac.uk
http--www.ch.ic.ac.uk-quirke-.index.html
Ian Kerr's Homepage
Kaxiras Group Home Page
Kim's 'K'emistry 'K'ollaborations
Kim's Research Group
Lab. Molecular Modeling
Materials Research Group - CERCA
MatHub
Minnesota Computational Chemistry
Modélisation Appliquée a la Chimie
Module 2 - Basic Molecular Modelling
Molecular Beam and Reaction Dynamics Group Home Page
Molecular Graphics and Modelling Society (MGMS) website
Molecular Graphics and Modelling Society of the Americas
Molecular Modeling Group at DISAABA
Molecular Modeling Home Page
Molecular Modeling
Molecular Simulation Group
Molecular Simulation Home Page -uk
Molecular Simulation Mike Allen Page
Molecular Simulations Laboratory - UIC
Molecular Vision
NetSci's Science Center Computational Chemistry
NIST-MSEL Center for Theoretical and Computational Materials Science
OSAWA Eiji
Pacific Northwest National Laboratory (PNNL)
People at Dept. Phys & Astronom - UCL
Per Stoltze -aue.auc.dk
Per Stoltze
Peter B Karadakov's Home Page
Peter McCluskey's Home Page
Physical & Theoretical Chemistry Laboratory, Oxford University
Prezhdo Research Group
Prof. C.R.A. Catlow - Computational Solid State Chemistry
Prof. David Clary
Programa de Pós-Graduação em Química
Quantum Theory Project
Reinhardt Group Home Page
Research Group of Prof. Rösch
Richard Gillilan - Molecular Graphics, Simulation and Virtual Reality
Simulation Links
The Australian Computational Chemistry via the Internet Project
The Center for Molecular Modeling
The Chemical Structure Association
The Harrison Group
The Molecular Simulation Group - UMIST
The Theory and Simulation Group
The van Gunsteren group's home page
THE ZIEGLER THEORETICAL CHEMISTRY GROUP HOME PAGE
Theoretical Chemical Physics
Theoretical Chemistry & Spectroscopy - nus.sg
Theoretical Chemistry Croup
Theoretical Chemistry, Technische Universitaet Muenchen
Truhlar - Computational Chemistry Group
Truhlar Group
UW chemistry dept theory group home page
Virtual Matter Laboratory front page
W. L. Jorgensen Group
Welcome to Computational Mathematics and Chemistry Group's Homepage
WORKING PARTY ON COMPUTATIONAL CHEMISTRY
WPCC- E-mail list
Zdenek SLANINA - Toyohashi University of Technology

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
Parameters for Extended Huckel
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
On line MOPAC Modelling Course
Publications - QUB
Recent work with Tight-Binding Molecular Dynamics at Ames Lab
STATIC A Scalable Tight-Binding Total Energy Evaluation Code
TABLES OF PARAMETERS for EH
TBS of Amorphous and Liquid Carbon
Tight-Binding MRS proc Paper
Tight-Binding parameters periodic table
Tight-Binding Study of Tilt Grain Boundaries in Diamond
VIBRONIC EXTENDED HÜCKEL THEORY AND THE FORCES IN MOLECULES

Software

ADKP - TBMD
AMSOL Homepage
BICON-CEDIT
CHSSI CCM Tight-Binding Software for High Performance Computers
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
VAMP-a semiempirical program package
Xolas Project
YAeHMOP Tools for ADF
Yet Another Extended Hückel Molecular Orbital Package BR(YAeHMOP) BRUser Manual version 1.0
ZINDO

Software

  MolDraw  - Molecular Graphics for the Macintosh
A GENERAL-PURPOSE MD CODE
A Parallel Molecular Dynamics Code for the Simulation of Ice and Hydrate Crystal Structures
ABCC - Application Software
AIMPAC - Download Page
AMMP - molecular mechanics, dynamics and modeling program
ANTAS
Anthony Stone - Computer programs
ANUSF Visualization Showcase
Atomic and Molecular Clusters - Software
Australian Chemistry Network Unix Software Resources
Babel Download Page
Babel File Format Converter
Babel manual
BIGMAC homepage
C Programs, Tao Pang's Book - An introduction to Computational Physics
Chemistry Applications at CSCS (Frame)
Chemistry- Software
CHSSI CCM Software
CLAMPS - CLAssicalMany-Particle Simulator
CNDO 4.0
Codes at CompMatSci Group
Comparison of Solvation Packages
CompuChem Software Chemie - Computational Chemistry - Molecular Design - Lehrsoftware
Computational Chemistry At NCSA - Software Packages
Computational Chemistry Software Distribution Site
Computer Physics Communications Program Library Index
Computer programs in physics and physical chemistry
Course Overview for Atomic Scale Simulation
Crystal Display 3D
CSIR Chemistry Software Exchange
CyberMol - A Molecular Graphics System on the World Wide Web -
CyberMol version 0.21 - Main -
Description of the MOLDRAW program
Display and related Utilities
DoD HPCMP - CTA - CCM
Experiences in Using MOE in Academics - JCCG Autumn 1999
FFAssign in MMFF94 - R. Gillilan
Format converters
Fortran 77 Programs, Tao Pang's Book - An introduction to Computational Physics
Fortran 90 and HPF Programs, Tao Pang's Book - An introduction to Computational Physics
fractional_coordinates
Free Molecular Visualization Software
ftp Archive of Molden
GAMESS Home Page
Home Page for Discover Product
HONDOSOL Module
IMPACT Group Software
LEV KANTOROVICH Programs
Malice Non-MSI Computational Software at Cineca
MD Software - Theoretical Biophysics Group
Modeling Software
MOLDA for Java
MoldaNet - A Network Distributed Molecular Graphics and Modelling Program
Molden 3.6 for Windows95, 98 and NT
MOLDEN a visualization program of molecular and electronic structure
Molecular Dynamics [Markup] Language (MoDL)
Molecular modelling, Molecular Graphics & crystallography
Molecular Simulations Inc. Modeling and informatics software
Molecular Visualization Resources
MOLGEN structure generation
MOLMOL - MOLecule analysis and MOLecule display
MolScript v2.1 Documentation
NCSA Condensed Matter Physics Home Page
Orient 3.2
ORIENT 4. - manual
Parallel Tools and Algorithms
Program documentation links
QCPE Links to Software
QMView User's Guide
RasMol Gallery
RasMol Home Page
RasMol Version 2
SDSC Software and Data Center
SimChemistry for Windows
Software - Cecam links
Software and Computers
Software Gráficas Moleculares
Software list and links - ANTAS
Standardization of computational chemistry software.
THE CCP5 PROGRAM LIBRARY
The Chemical MIME Project
The Molden Tutorial Pages
The Molray molecular graphics web interface homepage
The Moviemol Molecular Animation Program
Theoretical software Page - PROGRAM PACKAGES DEVELOPED AT CAMBRIDGE
Tight-Binding parameters periodic table
TINKER Molecular Modeling Package
U of M Solvation Models and Software Home Page
ValeSoft
Visualization of Molecules
VMD - Visual Molecular Dynamics
VU, a configurable scientific visualization program
Web Sites of Interest
XMakemol Homepage
X-PLOR Online Manual at BMC

Static, Optimization and Vizualization

Groups and Persons

David Deaven's Research Page
Dr David J. Wales
Gísli Hólmar Jóhannesson - Homepage
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

Links

The Genetic Algorithms Archive

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
MINQ- General Definite and Bound Constrained Indefinite Quadratic Programming
MULTIVARIABLE OPTIMIZATION APPROCH FOR THE CONSTRUCTION OF MANY-BODY POTENTIALS
Optimization in Physics
Optimization lectures Lecture 1(a) Introduction
Saddle Points
The Genetic Algorithms Archive
The reaction coordinate and the potential energy surface

Publications

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

Software

Algorithmic Generation of Molecular Structures
ASA-README.html file of Lester Ingber's Code and Reprint Archive
Atomic and Molecular Clusters - Software
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
SHELL a free energy minimization program
software - BIP
STATIC A Scalable Tight-Binding Total Energy Evaluation Code
TheRate Homepage
XMakemol page.
XSovler Simulated Annealing Via Microsoft EXCEL Spreadsheets

Total links: 1207

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