Section ATOM_LIST

• Defines a list of atoms for which the initial velocities are modified

• Section path: CP2K_INPUT / MOTION / MD / CASCADE / ATOM_LIST

• This section cannot be repeated and cannot be optional.

• Subsections

  • none

• Keywords

  • DEFAULT_KEYWORD

• Keyword descriptions

  DEFAULT_KEYWORD
  	ATOMIC INDEX V(X) V(Y) V(Z) WEIGHT
  	Defines the list of atoms for which the velocities are modified. Each record consists of the atomic index, the velocity vector, and a weight to define which fraction of the total energy is assigned to the current atom.
  	This optional keyword can be repeated and it expects precisely one string.