molden: a pre- and post- processing program for molecular and electronic structures

MOLDEN: a pre- and post- processing program for molecular and electronic structures

Interfaced via program output

Gaussian

GAMESS-US

GAMESS-UK

MOPAC, AMPAC

Interfaced via Molden Format

MOLPRO

ACESII

MOLCAS

JAGUAR

ADF

DALTON

HONDO

CADPAC

Molecular Builder/Editor

Interface to Gamess/Gaussian/Mopac

Direct Visualization of Reactionpaths and Vibrations

VRML animations of Reactions, Orbitals and Vibrations

Molden Calculates

Electron Density:

Molecular Density

Molecular minus Atomic Density

Laplacian of the electron density

Electrostatic Potential (ESP)

Multipole Moments

Charges and Multipoles fit to ESP

Mulliken charges, molecular dipole

Orbitals

Difference Density

Effect basis-set on Density

Electrostatic Potential

Electrostatic Potential mapped on an isodensity surface

Spindensity

Multipole Derived Electrostatic Potential

Simultaneous Rendering of multiple surfaces

Graphical Output Formats

Xwindows

Postscript

OpenGL, VRML

PovRay

Tek4010, HPGL etc.

Contour Plot of Difference Density of H2O2

Postscript

VRML

Interface to the Xtinker crystal minimizer

Interface to tinker MM3 force field

Edit Cell Parameters and Spacegroup

Building of Protein Structure

Interactive manipulation of Atom TypesInterface to Tinker Protein Force Fields

Manipulation of Protein Sidechains

High Quality Secundary Structure Rendering of Proteins

Publications

QCPE: 619 MOLDEN: A Portable Electron Density Program

Published in the Journal of Computer-Aided Molecular Design:

Molden: a pre- and post- processing program for molecular and electronic structures

The effect of isodensity surface sampling on ESP derived charges and the effect of adding bondcenters on DMA derived charges.

Molden URL’s

The Molden Home Page

http://www.cmbi.kun.nl/~schaft/molden/molden.html

Molden VRML orbital/electron density service

http://www.cmbi.kun.nl/~schaft/molden/moldenservice.html

Molden in Web Courses/Publications

Web Tutorials in Chemistry (WETCHE,CMBI)

Introduction to Computational Chemistry (Frank Jensen)

Practical Exercises in Quantum Chemistry (ETH)

Scientific Visualization for Computational Chemistry (ACS)

Computerchemische Methoden in der Physikalischen Chemie (Jena)

Commodity Cluster Computing for Computational Chemistry (Adelaide)

Roundup

Molden is free for the academia

3000 registered users