QM/MM nonadiabatic trajectories for cytosine in argon, benzene and water

The dataset includes all trajectories for the nonadiabatic (QM/MM) molecular dynamics simulations of cytosine in argon, benzene and water. Each tar.gz directory contains two directories: INPUT and RESULTS. In this latter one has the 50 trajectories for cytosine in argon and benzene and the 75 trajectories for cytosine in water. In the files named dyn.out one has the atomic coordinates, velocities and energies for each time step.