Projects

Updated 9 months ago

crest • Science 67%

CREST - A program for the automated exploration of low-energy molecular chemical space.

atomistic-simulations computational-chemistry conformational-analysis metadynamics tight-binding

Updated 9 months ago

chemconf-analysis • Science 67%

Combined Python/Linux scritp for conformational analysis of a xyz file containing multiple structures, based on RMSD and additional geometrical constrains

chemistry conformational-analysis python

Updated 9 months ago

porphystruct • Science 57%

Structural Analysis of Porphyrinoids & Corrinoids

chemistry chemsharp conformation conformational-analysis coordination-chemistry corrinoids corrole csharp helix-toolkit macrocycle macrocycles-conformational-search nsd oxyplot porphyrinoids porphystruct simulation tetrapyrroles tu-braunschweig xray-crystallography

ecosyste.ms

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Open Source Science

crest • Science 67%

chemconf-analysis • Science 67%

porphystruct • Science 57%