<div dir="ltr">Dear all, I am trying to convert the velocities from a pre-equilibrated configuration obtained with DL_POLY file to the cp2k format. The velocities in the DLPOLY REVCON file are expressed in A/ps. According to the cp2k manual the velocity unit is: bohr/au_time The au_time is derived from the hbar value (1.054e-34 J*sec) and the value of the hartree unit of energy (27.21 eV or 4.359e-18 J) as hbar/Ehartree = 2.42e-17 sec = 0.02042 fs With a simple calculation (taking int account that 1 Bohr=0.52918 A) the cp2k velocity unit should be 0.52918/0.0242 A/fs = 25.914789 * 10**3 A/ps However, when I am doing this convertion the initial temperature that I get in my cp2k BO-MD run is much lower than the desired one. Am I doing a wrong conversion? Thanks in advance. Yannis Skarmoutsos </div>