Novel Molecular-Dynamics-Based Protocols for Phase Space Sampling in Complex Systems.

ABSTRACT: The adequate exploration of the phase space of a chromophore is a fundamental necessity for the simulation of their optical and photophysical properties, taking into account the effects of vibrational motion and, most importantly, the coupling with a (non-homogeneous) molecular environment. A representative set of conformational snapshots around the Franck-Condon region is also required to perform non-adiabatic molecular dynamics, for instance in the framework of surface hopping. Indeed, in the latter case one needs to prepare a set of initial conditions providing a meaningful and complete statistical base for the subsequent trajectory propagation. In this contribution, we propose two new protocols for molecular dynamics-based phase space sampling, called "local temperature adjustment" and

SUBMITTER: Mai S 

PROVIDER: S-EPMC6199692 | biostudies-literature | 2018

REPOSITORIES: biostudies-literature