Application of Pylab

[Ricky-Zhao]

Thank you for making the source code public on Github. Can Pylab be used in analyzing simulation trajectories of heterogeneous systems, such as water confined by graphene walls?

[mike5603]

It depends on which properties you would like to calculate and what information you would like to learn. Atomistic properties such as diffusivity and RDFs can be calculated, but you have to remember that it is just an average for all atoms in the system. You need to remember that there will be distinct differences between those close to the walls and those in the middle. Ionic conductivity can be calculated since the walls will not contribute. Properties like viscosity would likely not give an accurate answer. In general, the code will most likely give an output regardless of the system, but you always need to think about what you would like to learn, and if that is the output the code is giving you