hokru

Holger Kruse's repositories

two-body molecular integrals over Gaussian functions library

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generates packmol input for xyz files

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geometric transformations of molecular structures

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get backbone and chi angles from pdb files

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[outdated] command line input for ORCA

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A simple Monte-Carlo integrator to determine the volume of a nanoparticle

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[outdated] command line input for ADF

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