2024 Winter Molecular Simulation Seminar
Room 302, the 2nd experimental building at POSTECH
Presenter: Seungbin Hong
The probability of finding a molecular system in one state or the otehr is determined by the difference in free energy between those two states. But when the difference in free energy goes steep, the high computational demand of the simulation limits the timescales of motions that can be explored overall. Not only the timescales, but sampling problem also can be other limitation of classical MD simulation. Furthermore, even if a system if formally ergodic, its behavior during computer simulations may resemble those of nonergodic systems. This means the system does not properly explore phase space, and, therefore, the calculated statistical averages might exhibit strong dependence on the initial conditions. This Quasi-nonergodicity is a comom phenomenon in complex chemical and biological systems. To improve these all problems, many people have developed much enhanced sampling methods.
In this talk, I will first talk about the types of enhanced sampling briefly. Second, explaining about Replica Exchanged Molecular Dynamics , Accelerated molecular dynamics, Steered molecular dynamics with some brief application examples.