Section MOL_DISPLACEMENTS

• Maximum displacements for every move type that requires a value for each molecular type in the simulation.

• Section path: CP2K_INPUT / MOTION / MC / MAX_DISPLACEMENTS / MOL_DISPLACEMENTS

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • RMANGLE
  • RMBOND
  • RMDIHEDRAL
  • RMROT
  • RMTRANS

• Keyword descriptions

  RMANGLE
  	RMANGLE {Real} ...
  	Maximum bond angle displacement, in degrees, for each molecule type.
  	This keyword cannot be repeated and it expects a list of reals.

  RMBOND
  	RMBOND {Real} ...
  	Maximum bond length displacement, in angstroms, for each molecule type.
  	This keyword cannot be repeated and it expects a list of reals.

  RMDIHEDRAL
  	RMDIHEDRAL {Real} ...
  	Maximum dihedral angle distplacement, in degrees, for each molecule type.
  	This keyword cannot be repeated and it expects a list of reals.

  RMROT
  	RMROT {Real} ...
  	Maximum rotational displacement, in degrees, for each molecule type.
  	This keyword cannot be repeated and it expects a list of reals.

  RMTRANS
  	RMTRANS {Real} ...
  	Maximum translational displacement, in angstroms, for each molecule type.
  	This keyword cannot be repeated and it expects a list of reals.