Atomistic trajectories from ab-initio molecular dynamics simulations of wetted TiO2 nanoparticle

This repository contains atomistic trajectories from ab-initio molecular dynamics simulations of water and TiO2 nanoparticle described in the paper:

E. G. Brandt, L. Agosta and A.P.Lyubartsev, " Reactive wetting properties  of TiO2 nanoparticles predicted by ab initio molecular dynamics simulations", Nanoscale, 8, 13385-13398 (2016) DOI: 10.1039/c6nr02791a

The trajectories are saved in the .xtc format, and initial structures with specification of atom types are given in the .pdb format.

The name of each file contains brief information about the simulated system:

TiO2 : composition of the nanoparticle
n24  : number of TiO2 units in the nanoparticle
anatase/brookite/rutile : type of crystall structure
- a number 0 - 30 : number of water molecules in the simulation
2fs - the time step

For more details, see the referred paper