Water script

LAMMPS LAMMPS Beginners
1

Hi, I’m new to lammps and lately I’ve been trying to simulate water by varying its temperature during the simulation to extract some thermodynamic information such as pressure, volume, temperature. However, it has proven to be quite a challenge, I would like to know if anyone can provide me with a water script so that I can compare it with mine and to give me an idea of what it should be like.

thanks in advance

2

Here is a simple SPC/E water script: https://www.lammps.org/bench/inputs/in.spce.txt.

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There are a gazillion scripts floating around everywhere, some even in the LAMMPS manual (e.g. here: 8. Howto discussions — LAMMPS documentation).

But if you want real help, you won’t get it from looking at some other person’s files. The important information is not in the what but in the why, i.e. what choices are made for what reason.
Thus you will get better help by describing what your challenges are and what your understanding of those are.

Please also keep in mind, that an internet forum is a good place to get some pointers, but rarely a good place to get tutoring and deep understanding. This is best obtained by discussions with a local person, e.g. your adviser, your tutor, some more experienced colleagues etc.

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thank you very much