>is there any way to specify initial velocities for a MD run? From what I see, >>only thermalization or zero velocites are possible.
If you are using pwscf to do the MD simulations, you can find the initial velocities in "dynamics_modulate.f90" file, where the thermalization is inlcuded. That is to say, the initial velocity has been set according to the Maxwell-Boltzman distribution. If you want to use some other methods, you can change the code. Jiayu ---------------- ------------------------------------------- Jiayu Dai Department of Physics National University of Defense Technology, Changsha, 410073, P R China -----------------------------------------
