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

MOLDEN: a pre- and post- processing program

for molecular and electronic structures


Interfaced via program output

Interfaced via program output

  • Gaussian

  • GAMESS-US

  • GAMESS-UK

  • MOPAC, AMPAC


Interfaced via molden format

Interfaced via Molden Format

  • MOLPRO

  • ACESII

  • MOLCAS

  • JAGUAR

  • ADF

  • DALTON

  • HONDO

  • CADPAC


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

Molecular Builder/Editor


Interface to gamess gaussian mopac

Interface to Gamess/Gaussian/Mopac


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

Direct Visualization of Reactionpaths and Vibrations


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

VRML animations of Reactions, Orbitals and Vibrations


Molden calculates

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


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

Orbitals


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

Difference Density


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

Effect basis-set on Density


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

Electrostatic Potential


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

Electrostatic Potential mapped on an

isodensity surface


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

Spindensity


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

Multipole Derived Electrostatic Potential


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

Simultaneous Rendering of multiple surfaces


Graphical output formats

Graphical Output Formats

  • Xwindows

  • Postscript

  • OpenGL, VRML

  • PovRay

  • Tek4010, HPGL etc.


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

Postscript

Contour Plot of Difference Density of H2O2


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

VRML


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

Interface to tinker MM3 force field

Interface to the Xtinker crystal

minimizer

Edit Cell Parameters and

Spacegroup


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

Building of Protein

Structure


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

Interactive manipulation of Atom Types

Interface to Tinker Protein Force Fields


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

Manipulation of Protein Sidechains


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

High Quality Secundary Structure Rendering of Proteins


Publications

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

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

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

Roundup

  • Molden is free for the academia

  • 3000 registered users


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