Figure 2.

A basic scheme describing the replica exchanging self-guided Langevin dynamics simulation. There are multiple stages with different simulation conditions, T⁽ⁱ⁾and $T_{\mathrm{SG}}^{\left(i\right)}$. The base stage has the simulation condition of interest, T⁽⁰⁾and $T_{\mathrm{SG}}^{\left(0\right)}=T^{\left(0\right)}$. A simulation system is replicated to many copies, called replicas. On each stage there are one or more replicas. Between stages, a pair of randomly chosen replicas are exchanged according to the exchanging probability. A TRXLD simulation has different stage temperatures, T⁽ⁱ⁾ ⩾ T⁽⁰⁾, but no guiding force, $T_{\mathrm{SG}}^{\left(i\right)}=T^{\left(0\right)}$, and a RXSGLD simulation has difference self-guiding temperatures, $T_{\mathrm{SG}}^{\left(i\right)}\ge T^{\left(0\right)}$.