#compchem #simulation #moleculardynamics #materialmechanics

I am very proud of this paper which is a follow-up to some of my thesis work to which I could finally provide a framework and integrate in LAMMPS. (3y work, mostly on my spare time): https://sciencedirect.com/science/article/pii/S001046552300019X?via%3Dihub
Thanks to Aidan to kickstart the project of writing about it.

It is an extension of Lutsko's and Van Vorkum et al. works on the computation of mechanical properties.