Molecular dynamics simulation study of binary mixture solution

초록

The COMPASS force field was used throughout the simulations. All MD simulations were performed under the periodic boundary condition (PBC) in constant pressure. Temperature was set to 298K by using Berendsen thermostat. For the 2.0 ns trajectories, the snapshot of the coordinates was taken every 1.0 ps. The structures obtained from the MD simulations were compared with those from quantum chemical calculations.