Re: TIP4P Simulation Scripts

From: Kosar Khajeh (
Date: Tue Jul 05 2022 - 22:50:47 CDT

Hello dear Shiv,
Before calculating the diffusion coefficient please keep in mind that the
below items;
Firstly, please check these references;
1-Computing the self-diffusion coefficient for TIP4P water
2-Diffusion coefficient and shear viscosity of rigid water models
As you see calculating the diffusion coefficient depends upon several
variables including the method of calculation ( The Green-Kubo formula
or Einstein
equation), and other setting parameres (interval time, simulation time, etc)

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