molden: a pre- and post- processing program for molecular and electronic structures
DESCRIPTION
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. - PowerPoint PPT PresentationTRANSCRIPT
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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
MOLPRO
ACESII
MOLCAS
JAGUAR
ADF
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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Contour Plot of Difference Density of H2O2
Postscript
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VRML
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Interface to the Xtinker crystal minimizer
Interface to tinker MM3 force field
Edit Cell Parameters and Spacegroup
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Building of Protein Structure
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Interactive manipulation of Atom TypesInterface to Tinker Protein Force Fields
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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 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
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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
3000 registered users