How to insert water molecule into a machining model and set the potentials?

Tirimisiyu Olaniyan @Tirimisiyu-Olaniyan

02 February 2024 1 3K Report

I have the model as attached. I want to have a simulation box containing water molecules to mimick fluid in the simulation. The other image shows TIP3P water addedd to the system. I am new in MD simulation. Any idea about this is appreciated. Thanks

Wang Jinkai

This is a cutting processing modelled by LAMMPS.

In LAMMPS, you can use MOLECULE keyword to define water molecular and then use create_atoms to create given number of water molecular in the system.

Before using MOLECULE keyword, you need define a water moelcular TEMPLATE.

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