Issue 63- Conformational Entropy Calculation #72

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63-conformational-entropy

Mar 21, 2025

Commits on Mar 15, 2025

a heavy atoms universe is created for each residue and called by the get_dihedrals and conformational_entropy functions so that MDAnalysis gives dihedrals only containing heavy atoms. Values obtain…
ioanaapapa
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Commits on Mar 19, 2025

get_dihedrals function calls a heavy atom-only universe so selecting for non-hydrogen atoms within the function is no longer necessary
ioanaapapa
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