Gaussian Accelerated Molecular Dynamics (GaMD) enhances the conformational sampling of biomolecules by adding a harmonic boost potential to smoothen the system potential energy surface:

GaMD scheme

GaMD Theory

Energetic Reweighting using Cumulant Expansion to the Second Order (Gaussian Approximation)

GaMD Reweighting

Copyright Reserved © Yinglong Miao
Last updated: Sun, October 1, 2017