Reweighted ensemble dynamics simulations: Theory, improvement, and application*
Gong Lin-Chena), Zhou Xinb)†, Ouyang Zhong-Cana),c)
       
The spectral properties of H calculated with the basis functions including solute–solvent relation. Shown are the results for the system of solvated alanine dipeptide. The eigenvalues of H calculated with different groups of basis functions are shown in panel (a) (300-K simulation with modified force field) and panel (b) (150-K simulation with standard forcefield). The functions used in calculation are labeled in the legend. The symbols ‘P’, ‘PW’, and ‘W’ mean the three sets of basis functions included in calculation, the internal degrees of freedom of dipeptide, the solvent–solute interaction, and the bulk water; see the main text for more details. The behavior of S 2 with increasing number of basis functions are shown in panel (c) (300 K with modified force field) and panel (d) (150 K with standard force field). The insets of panels (c) and (d) show the part of S 2 curve that is related to the functions of solvents.