MOLDEN a pre and post processing program for

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 Open. GL, VRML Pov. Ray Tek 4010, HPGL etc.

Postscript Contour Plot of Difference Density of H 2 O 2

VRML

Interface to tinker MM 3 force field Interface to the Xtinker crystal minimizer Edit Cell Parameters and Spacegroup

Building of Protein Structure

Interactive of. Force Atom Fields Types Interface to manipulation Tinker Protein

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. html Molden VRML orbital/electron density service http: //www. cmbi. kun. nl/~schaft/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