Section PERIODIC

• Specify parameters for QM/MM periodic boundary conditions calculations

• Section path: CP2K_INPUT / FORCE_EVAL / QMMM / PERIODIC

• This section cannot be repeated and cannot be optional.

• This section cites the following reference: [Laino2006]

• Subsections

  • CHECK_SPLINE
  • INTERPOLATOR
  • MULTIPOLE

• Keywords

  • GMAX
  • NGRIDS
  • REPLICA

• Keyword descriptions

  GMAX
  	GMAX <REAL>
  	Specifies the maximum value of G in the reciprocal space over which perform the Ewald sum.
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+00

  NGRIDS
  	NGRIDS <INTEGER> <ITEGER> <INTEGER>
  	Specifies the number of grid points used for the Interpolation of the G-space term
  	This optional keyword cannot be repeated and it expects precisely 3 integers.
  	Default values: 50 50 50

  REPLICA
  	REPLICA <INTEGER>
  	Specifies the number of replica to take into consideration for the real part of the calculation. Default is letting the qmmm module decide how many replica you really need.
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: -1