Summary

This chapter demonstrated how to modify thermostats in LAMMPS to implement custom features, such as random velocity assignments and non-linear temperature increments. In addition, a short example of writing a fix to control the printing of quantities is provided.

Combined with the examples in the previous chapters, the content in this chapter has provided you with a platform to analyze your simulation requirements and determine an effective strategy of choosing an appropriate fix to modify or extend and implement your custom features with the proper tools and commands.

Overall, this book starts by introducing the LAMMPS source code and gradually builds up to the final chapter where custom fixes are created to apply custom thermostats to the simulated system. Using the concepts discussed in the earlier chapters, a robust framework is developed for users to refer to when writing their own modifications to the LAMMPS source code. The current version of LAMMPS includes a...