Self-guided Langevin dynamics simulation method

This work presents a self-guided Langevin dynamics simulation method. The guiding force is calculated as a local average of the friction forces during a self-guided Langevin dynamics simulation. Three parameters, the local average time, tL, the guiding factor, λ, and the collision frequency, γ, control a self-guided Langevin dynamics simulation. It is demonstrated through three model systems that this simulation method has an enhanced conformational search ability while has little alteration in conformational distribution when the guiding factor is chosen within the limit of λγ<1 ps−1. This method is well suited for simulation studies where extensive conformational searching is required.