Section RMSD

• Section to define a CV as function of RMSD computed with respect to given reference configurations

• Section path: CP2K_INPUT / FORCE_EVAL / SUBSYS / COLVAR / RMSD

• This section cannot be repeated and cannot be optional.

• Subsections

  • FRAME

• Keywords

  • ALIGN_FRAMES
  • ATOMS
  • SUBSET_TYPE
  • WEIGHTS

• Keyword descriptions

  ALIGN_FRAMES
  	ALIGN_FRAME
  	Whether the reference frames should be aligned to minimize the RMSD
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  ATOMS
  	ATOMS {INTEGER} {INTEGER} ..
  	Specify indexes of atoms building the subset.
  	This optional keyword can be repeated and it expects a list of integers.

  SUBSET_TYPE
  	SUBSET_TYPE ALL
  	Define the subsytem used to compute the RMSD
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: ALL
  	List of valid keywords: ALL LIST WEIGHT_LIST

  WEIGHTS
  	WEIGHTS {REAL} {REAL} ..
  	Specify weights of atoms building the subset.
  	This optional keyword can be repeated and it expects a list of reals.