MOLDEN: a pre- and post- processing program

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Presentation transcript:

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 ADF MOLPRO ACESII MOLCAS JAGUAR 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: Laplacian of the 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.

Contour Plot of Difference Density of H2O2 Postscript Contour Plot of Difference Density of H2O2

VRML

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

Building of Protein Structure

Interface to Tinker Protein Force Fields Interactive manipulation of Atom Types

Manipulation of Protein Sidechains

High Quality Secundary Structure Rendering of Proteins

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.

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) ttp://www.arl.hpc.mil/PET/cta/ccm/training/courses/scivis/SciVizMMH/Molden.html Introduction to Computational Chemistry (Frank Jensen) http://bogense.chem.ou.dk/~icc/exercises.html http://shay.ecn.purdue.edu/~barmstro/Research/pract/Chemistry/PRACT.html Pract:GAMESS Practical Exercises in Quantum Chemistry (ETH) http://www.igc.ethz.ch/luethi-group/QCII/ Commodity Cluster Computing for Computational Chemistry http://www.dhpc.adelaide.edu.au/reports/073/html/dhpc-073.html Multiconfigurational SCF Tutorial http://www.arl.hpc.mil/PET/cta/ccm/training/courses/gamess/mcscf.html Computerchemische Methoden in der Physikalischen Chemie http://www.uni-jena.de/chemie/institute/pc/grummt/sem_qc/start.html

Roundup Molden is free for the academia 2700 registered users