MOLDEN: a pre- and post- processing program
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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.

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

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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.


Postscript

Contour Plot of Difference Density of H2O2


VRML


Interface to tinker MM3 force field

Interface to the Xtinker crystal

minimizer

Edit Cell Parameters and

Spacegroup


Building of Protein

Structure


Interactive manipulation of Atom Types

Interface to Tinker Protein Force Fields


Manipulation of Protein Sidechains


High Quality Secundary Structure Rendering of Proteins


Publications

  • QCPE: 619MOLDEN: 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


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