Chemical Potential of Water from Monte Carlo Simulation: The Fundamentals

H. Bashir, Y. Wang, A.J. Abbas


Monte Carlo simulation was conducted using the Towhee software to calculate the chemical potential of water. The implementation is made simple and provides a clear demonstration of the concept of Monte Carlo simulation. This paper is targeted to new researchers interested in molecular modelling and can be used as a guide for beginners in the art of molecular modelling, specifically Monte Carlo simulation. The purpose of carrying out the calculation of the water chemical potential is that the value obtained can be implemented in the Grand Canonical (

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