973867.fig.001a
(a)
973867.fig.001b
(b)
973867.fig.001c
(c)
973867.fig.001d
(d)
Figure 1: The radius of gyration ( ), the root-mean-square deviation (RMSD) from the final native structure, the numbers of native contacts and hydrogen bonds, the total energy, and the potential energy for Trp-cage folding, as a function of the time step index. The total energy is well conserved for the whole-time steps.