Can we use same code for calculating the Mean Square Displacement from hexane to tetracosane in Molecular Dynamics Simulation?

15 November 2022 1 10K Report

I am trying to calculate the mean squared displacement and have a C-code in Molecular Dynamics Simulation. I am having a hard time in getting the exact plot as proposed for a particular system. Can anybody have a look at it and suggest me where I am doing wrong in calculating the Mean Squared displacement as function of time.

Hossein Tafrishi

By conventional methods the answer is no. But if you used a coupled method of MD and Machine Learning, the answer will be yes.

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