Predicting Energy and Structural Response to Force Correction in Molecular Dynamics

This arXiv paper presents a method for predicting how force correction affects energy exchange and structural statistics in molecular dynamics simulations. The approach measures leading response coefficients on shared reference trajectories to distinguish energy transfer from changes in restoring forces. The work introduces residual power and displacement virial as key quantities for analyzing energy flow, including scenarios with intermittent reference updates. Independent simulations validate the predicted kinetic and configurational shifts.