回复:Re: How to shock velocity (us) and the particle velocity (up), i.e.Hugoniot curve

Thanks, Steve

In my simulation, we used the force field of ReaxFF to discribe the interaction of water moleculars, so we did not used SHAKE package (“fix shake”)

For the Q2, I know the ways that caculated position and velocity of center of mass by chunk (Layer), we can caculate the shock velocity by read the refernces (Reference: Lan He, Thomas D. Sewell, and Donald L. Thompson,Molecular dynamics simulations of shock waves in oriented nitromethane single crystals, THE JOURNAL OF CHEMICAL PHYSICS, 2011,134, 124506)