Molecular simulation trajectories and atomic interaction descriptions of 1,1,1,2-tetrefluoroethane liquids.

Abstract

Data on raw atomic trajectories (5 ns) produced by DL_POLY molecular dynamics simulation package. The system model is described in the DL_F Notation, which contained chemical information of the atoms. The DL_ANALYSER Notation for Atomic Interaction (DANAI) is used to annotate the atomic interaction networks in the system, to provide an overall view of the molecular interaction behaviour.

The dataset contains five different sets of simulation data, over a range of temperatures: 203K, 233K. 263K. 293K and 323K.