Reweighted ensemble dynamics simulations: Theory, improvement, and application*
Gong Lin-Chena), Zhou Xinb)†, Ouyang Zhong-Cana),c)
       
Illustration of the alanine dipeptide molecule and the initial conformations of the RED simulation. The alanine dipeptide is shown in the left panel, with some dihedral angles and atoms labeled. The initial conformations projected to the ϕ – ψ plane are shown in the right panel. The background is the free energy surface at T = 600  K , with the free energy wells labeled.