Feat: Molecular Dynamics after Structure Prediction

[ChristineSchulz]

Goal: notebook for MD simulations to relax predicted structures

Cases / to dos:

• (multiple) proteins
• (multiple) non-standard molecules via CCD / Smiles
• (transition metal) ions
• DNA /RNA
• PTM

https://github.com/ssciwr/BioStructureHub/tree/molecular_dynamics