Avoiding traps in trajectory space

Autor(en)

E. E. Borrero, C. Dellago

Abstrakt

We propose a transition path sampling (TPS) scheme designed to enhance sampling in systems with multiple reaction channels. In this method, based on a combination of the metadynamics algorithm with the TPS shooting move, a history dependent bias drives the simulation towards unexplored reaction channels. The bias, constructed as a superposition of repulsive Gaussian potentials deposited on the trajectories harvested in the course of the simulation, acts only during the initial stage of the trajectory generation, but leaves the dynamics along the trajectories unaffected such that the sampled pathways are true dynamical trajectories. Simulations carried out for two test systems indicate that the new approach effortlessly switches between distinct reaction channels even if they are separated by high barriers in trajectory space.

Organisation(en)

Computergestützte Physik und Physik der Weichen Materie

Journal

European Physical Journal. Special Topics

Band

225

Seiten

1609-1620

Anzahl der Seiten

12

ISSN

1951-6355

DOI

https://doi.org/10.1140/epjst/e2016-60106-y

Publikationsdatum

10-2016

Peer-reviewed

Ja

ÖFOS 2012

103036 Theoretische Physik, 103015 Kondensierte Materie, 103029 Statistische Physik

Schlagwörter

ASJC Scopus Sachgebiete

Allgemeine Physik und Astronomie, Allgemeine Materialwissenschaften, Physical and Theoretical Chemistry

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/4ddbad38-a16a-4313-92a5-99d8582ff806