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