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Computer-Chemie-CentrumUniversität Erlangen-Nürnberg ParaSurf Surface- Generation Program Tim Clark Computer-Chemie-Centrum Friedrich-Alexander-Universität.

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Presentation on theme: "Computer-Chemie-CentrumUniversität Erlangen-Nürnberg ParaSurf Surface- Generation Program Tim Clark Computer-Chemie-Centrum Friedrich-Alexander-Universität."— Presentation transcript:

1 Computer-Chemie-CentrumUniversität Erlangen-Nürnberg ParaSurf Surface- Generation Program Tim Clark Computer-Chemie-Centrum Friedrich-Alexander-Universität Erlangen-Nürnberg

2 Computer-Chemie-CentrumUniversität Erlangen-Nürnberg Shrink-Wrap Isodensity Surface  CoG radial grid Density interpolation

3 Computer-Chemie-CentrumUniversität Erlangen-Nürnberg Triangulation 1.Search for triangles with a large area 2.Divide the sides in the centre 3.Divide neighbouring triangles

4 Computer-Chemie-CentrumUniversität Erlangen-Nürnberg Small molecule

5 Computer-Chemie-CentrumUniversität Erlangen-Nürnberg Large molecule 14 seconds (1.7 GHz Xeon)

6 Computer-Chemie-CentrumUniversität Erlangen-Nürnberg Progress Generate and triangulate isodensity surface Calculate local ionisation energy, local electron affinity Fit spherical harmonics Calculate MEP Calculate local polarisabilty done code finished, being integrated code finished OUTPUT FORMAT ?

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