how-to-lammps

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How-to perform LAMMPS simulations

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# 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](https://raw.githubusercontent.com/simongravelle/how-to-lammps/main/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/).