Molekel - August 2009 ACS meeting

Molekel – a visualization tool for quantum chemistry data U. Varetto, M. G. Giuffreda, Y. Jang Molekel – ACS meeting – August 2009 Swiss National Supercomputing Centre (CSCS)

TOC ,[object Object],[object Object],[object Object],[object Object],Molekel – ACS meeting – August 2009

Molekel – ACS meeting – August 2009

Molekel – history ,[object Object],[object Object],[object Object],[object Object],[object Object],Molekel – ACS meeting – August 2009

Molekel – new version Molekel – ACS meeting – August 2009 ,[object Object],[object Object],[object Object],[object Object]

Features – general Molekel – ACS meeting – August 2009 ,[object Object],[object Object],[object Object],[object Object],[object Object]

Features – quantum chemistry Molekel – ACS meeting – August 2009 ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]

Features Molekel – ACS meeting – August 2009 Electrostatic Potential (with MEP)

Features Molekel – ACS meeting – August 2009 Molecular orbitals (standard transparency)

Features Molekel – ACS meeting – August 2009 Molecular orbitals (correct transparency)

Features Molekel – ACS meeting – August 2009 Vibrational modes & spectra

Features Molekel – ACS meeting – August 2009 Plane probe for scalar field visualization

Features – advanced Molekel – ACS meeting – August 2009 ,[object Object],[object Object]

Features – advanced Molekel – ACS meeting – August 2009 ,[object Object],[object Object],[object Object]

Quantum chemistry – formats Molekel – ACS meeting – August 2009 ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]

Quantum chemistry – data Molekel – ACS meeting – August 2009 ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]

How-to – summary Molekel – ACS meeting – August 2009 ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]

How-to – data generation Molekel – ACS meeting – August 2009 $ RunGauss #P HF/6-31G** gfoldprint pop=full cube=Potential,Prop generated from turbomolecoords 0 1 H -3.562 1.219 0.000 H -5.673 -2.437 0.000 H -7.783 1.218 0.000 Cl -3.026 -1.528 0.000 Cl -8.319 -1.528 0.000 Cl -5.673 3.056 0.000 C -5.673 1.337 0.000 C -4.515 0.669 0.000 C -4.515 -0.668 0.000 C -5.673 -1.337 0.000 C -6.831 -0.668 0.000 C -6.831 0.668 0.000 Gaussian input Gaussian output (log)

How-to – visualization Molekel – ACS meeting – August 2009 ,[object Object],[object Object]

How-to – visualization Molekel – ACS meeting – August 2009 ,[object Object],[object Object],[object Object]

How-to – enhance quality Molekel – ACS meeting – August 2009 ,[object Object],[object Object],[object Object]

How-to – export image Molekel – ACS meeting – August 2009 ,[object Object],700 pixels 579 pixels 2100 pixels 1737 pixels

Performance Molekel – ACS meeting – August 2009 ,[object Object],[object Object]

Graphics quality Molekel – ACS meeting – August 2009 ,[object Object],* to appear in IEEE Transactions on Visualization and Computer Graphics (Proceedings Visualization / Information Visualization 2009)

Usability Molekel – ACS meeting – August 2009 ,[object Object],[object Object],[object Object],[object Object],[object Object]

Resources Molekel – ACS meeting – August 2009 ,[object Object],[object Object],[object Object]

Molekel - August 2009 ACS meeting

Recommandé

Recommandé

Contenu connexe

Tendances

Tendances (15)

En vedette

En vedette (20)

Similaire à Molekel - August 2009 ACS meeting

Similaire à Molekel - August 2009 ACS meeting (20)

Dernier

Dernier (20)

Molekel - August 2009 ACS meeting