https://github.com/simongravelle/how-to-lammps

How-to perform LAMMPS simulations
https://github.com/simongravelle/how-to-lammps

advices beginner-friendly how-to inputs lammps molecular-dynamics simulations step-by-step tips-and-tricks

Last synced: about 1 month ago
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How-to perform LAMMPS simulations

• Host: GitHub
• URL: https://github.com/simongravelle/how-to-lammps
• Owner: simongravelle
• License: gpl-3.0
• Created: 2022-09-15T09:23:12.000Z (over 2 years ago)
• Default Branch: main
• Last Pushed: 2023-11-27T09:18:35.000Z (about 1 year ago)
• Last Synced: 2023-11-27T10:32:20.969Z (about 1 year ago)
• Topics: advices, beginner-friendly, how-to, inputs, lammps, molecular-dynamics, simulations, step-by-step, tips-and-tricks
• Language: Jupyter Notebook
• Homepage:
• Size: 71 MB
• Stars: 9
• Watchers: 1
• Forks: 3
• Open Issues: 0
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

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README

        
# How-to LAMMPS

WARNING: this repository is not maintained, refer to [LAMMPS tutorials](https://lammpstutorials.github.io/) for up to date LAMMPS instructions.

This directory contains advanced LAMMPS input scripts with comments, tips, and advices. 

![Image of PEG molecule pulled in water](PEG-H2O/PEGinH2O.png)

### [1) How-to stretch a polymer in water?](PEG-H2O/PEG-H2O.rst)

Equilibration of a single PEG molecule in a water box, followed by the forced stretching of the PEG molecule.

### [2) How-to measure heat of adsorption?](NaCl-H2O-GCMC/NaCl-H2O-GCMC.rst)

Grand canonical simulation of water at a NaCl(100) solid crystal surface, followed by the measure of the the heat of adsorption.

### [3) How-to measure NMR relaxation time?](https://nmrformd.readthedocs.io/en/latest/tutorials/tutorial01.html)

Tutorial for calculating the NMR relaxation time of a box of water.

### Contact

You can find [my contact information here](https://simongravelle.github.io/), feel free to contact me if you have any question or request.

If you are a LAMMPS beginner, have a look at [LAMMPS tutorials](https://lammpstutorials.github.io/).