1 / 28

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

Molden is a versatile program that facilitates both pre- and post-processing for molecular and electronic structures. It seamlessly interfaces with prominent computational chemistry software, including Gaussian, GAMESS, MOPAC, and MOLPRO. Users can visualize reaction paths, vibrations, and electron densities through direct graphical outputs, and manipulate molecular structures interactively. Molden supports various file formats and rendering options, making it a valuable tool in computational chemistry research. It is available free for academia and boasts over 3000 registered users.

ori-meadows
Télécharger la présentation

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

An Image/Link below is provided (as is) to download presentation Download Policy: Content on the Website is provided to you AS IS for your information and personal use and may not be sold / licensed / shared on other websites without getting consent from its author. Content is provided to you AS IS for your information and personal use only. Download presentation by click this link. While downloading, if for some reason you are not able to download a presentation, the publisher may have deleted the file from their server. During download, if you can't get a presentation, the file might be deleted by the publisher.

E N D

Presentation Transcript

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

  2. Interfaced via program output • Gaussian • GAMESS-US • GAMESS-UK • MOPAC, AMPAC

  3. Interfaced via Molden Format • MOLPRO • ACESII • MOLCAS • JAGUAR • ADF • DALTON • HONDO • CADPAC

  4. Molecular Builder/Editor

  5. Interface to Gamess/Gaussian/Mopac

  6. Direct Visualization of Reactionpaths and Vibrations

  7. VRML animations of Reactions, Orbitals and Vibrations

  8. 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

  9. Orbitals

  10. Difference Density

  11. Effect basis-set on Density

  12. Electrostatic Potential

  13. Electrostatic Potential mapped on an isodensity surface

  14. Spindensity

  15. Multipole Derived Electrostatic Potential

  16. Simultaneous Rendering of multiple surfaces

  17. Graphical Output Formats • Xwindows • Postscript • OpenGL, VRML • PovRay • Tek4010, HPGL etc.

  18. Postscript Contour Plot of Difference Density of H2O2

  19. VRML

  20. Interface to tinker MM3 force field Interface to the Xtinker crystal minimizer Edit Cell Parameters and Spacegroup

  21. Building of Protein Structure

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

  23. Manipulation of Protein Sidechains

  24. High Quality Secundary Structure Rendering of Proteins

  25. 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.

  26. 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

  27. 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)

  28. Roundup • Molden is free for the academia • 3000 registered users

More Related