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ParaSurf Surface-Generation Program

The ParaSurf Surface Generation Program, developed by Tim Clark at the Computer-Chemie-Centrum, Friedrich-Alexander-Universität Erlangen-Nürnberg, is designed to generate and triangulate isodensity surfaces for both small and large molecules. Utilizing a radial grid and innovative techniques such as CoG Shrink-Wrap, density interpolation, and triangulation, the program efficiently calculates local ionization energy, local electron affinity, molecular electrostatic potential (MEP), and local polarizability. With progress reports indicating code integration completion, this program is set to enhance molecular analysis capabilities significantly.

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ParaSurf Surface-Generation Program

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

  2. radial grid  CoG Shrink-Wrap Isodensity Surface Density interpolation

  3. Triangulation • Search for triangles with a large area • Divide the sides in the centre • Divide neighbouring triangles

  4. Small molecule

  5. Large molecule 14 seconds (1.7 GHz Xeon)

  6. Progress • Generate and triangulate isodensity surface • Calculate local ionisation energy, local electron affinity • Fit spherical harmonics • Calculate MEP • Calculate local polarisabilty done done code finished, being integrated code finished, being integrated code finished OUTPUT FORMAT ?

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