A one-way shooting algorithm for transition path sampling of asymmetric barriers
نویسندگان
چکیده
منابع مشابه
Transition path sampling with a one point boundary scheme
Abstract Studying the motion of Lennard-Jones clusters in an external potential having a very narrow channel passage at the saddle point, we present a one point boundary scheme to numerically sample transition (reaction) paths. This scheme does not require knowledge of the transition states (saddle points) or that of the final states. A transition path within a given time interval (0, tf ) cons...
متن کاملTransition path sampling algorithm for discrete many-body systems.
We propose a Monte Carlo method for efficiently sampling trajectories with fixed initial and final conditions in a system with discrete degrees of freedom. The method can be applied to any stochastic process with local interactions, including systems that are out of equilibrium. We combine the proposed path sampling algorithm with thermodynamic integration to calculate transition rates. We demo...
متن کاملAn efficient transition path sampling algorithm for nanoparticles under pressure.
We apply transition path sampling to the simulation of nanoparticles under pressure. As a barostat we use a bath of ideal gas particles that form a stochastically updated atmosphere around the nanoparticle. We justify this algorithm by showing that it preserves the distribution of an ideal gas at constant temperature and pressure by satisfying detailed balance. Based on this result, we present ...
متن کاملPrecision shooting: Sampling long transition pathways.
The kinetics of collective rearrangements in solution, such as protein folding and nanocrystal phase transitions, often involve free energy barriers that are both long and rough. Applying methods of transition path sampling to harvest simulated trajectories that exemplify such processes is typically made difficult by a very low acceptance rate for newly generated trajectories. We address this p...
متن کاملTransition Path Sampling
Often, the dynamics of complex condensed materials is characterized by the presence of a wide range of different time scales, complicating the study of such processes with computer simulations. Consider, for instance, dynamical processes occurring in liquid water. Here, the fastest molecular processes are intramolecular vibrations with periods in the 10-20 fs range. The translational and rotati...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2016
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4965882