MOLDEN: a pre- and post- processing program

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MOLDEN a pre- and post- processing program for
molecular and electronic structures
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Interfaced via program output

• Gaussian
• GAMESS-US
• GAMESS-UK
• MOPAC, AMPAC

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Interfaced via Molden Format

• ADF
• MOLPRO
• ACESII
• MOLCAS
• JAGUAR
• DALTON
• HONDO
• CADPAC

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Molecular Builder/Editor
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Interface to Gamess/Gaussian/Mopac
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Direct Visualization of Reactionpaths and
Vibrations
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VRML animations of Reactions, Orbitals and
Vibrations
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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

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Orbitals
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Difference Density
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Effect basis-set on Density
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Electrostatic Potential
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Electrostatic Potential mapped on an isodensity
surface
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Spindensity
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Multipole Derived Electrostatic Potential
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Simultaneous Rendering of multiple surfaces
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Graphical Output Formats

• Xwindows
• Postscript
• OpenGL, VRML
• PovRay
• Tek4010, HPGL etc.

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Postscript
Contour Plot of Difference Density of H2O2
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VRML
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(No Transcript)
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Building of Protein Structure
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(No Transcript)
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Manipulation of Protein Sidechains
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High Quality Secundary Structure Rendering of
Proteins
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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.

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Molden URLs

• 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/moldenservic
  e.html

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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)

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Roundup

• Molden is free for the academia
• 2700 registered users