Besides, a Monte Carlo (MC) scheme can also be implemented in the MD pressure control algorithm, which is also referred to as the MD/MC algorithm. In MD/MC simulations, the pressure is not calculated during the process, but instead, the change of cell volume is decided by random numbers within the MC scheme. In terms of application, for instance, Wiebke et al. employed a parallel-tempering Monte Carlo scheme to study the melting temperature of argon under high pressure. Last but not least, the virtual rotational diamond anvil cell (VRDAC), a modern technique employing quantum-based molecular dynamics (QMD), simulates the compression of materials sandwiched between two diamond slabs. As demonstrated in the work of Steele et al., the mechanochemistry of glycine under compression and shear is simulated using the VRDAC approach. 3 Applications