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Acetone in Water: Pre-Equilibration<br />
• Pre-‐equilibra4on of the system using classical MD <br />
• Program: SANDER <br />
– Simulated Annealing with NMR-‐Derived Energy Restraints <br />
– Energy minimiza4on, molecular dynamics, NMR refinements, ... <br />
– Long-‐range interac4ons <br />
• electrosta4c: par4cle-‐mesh Ewald procedure (op4onally „true“ Ewald sum) <br />
• van-‐der-‐Waals: es4mated by a con4nuum model <br />
– Users can define restraints on bonds, angles, and torsions