Back to the main page of this manual  Input reference of CP2K version 2.1.820 
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 {INTEGER} {INTEGER} ..  
Specify indexes of atoms building the subset.  
This optional keyword can be repeated and it expects a list of integers. 
DISTANCES_RMSD T  
This optional keyword cannot be repeated and it expects precisely one logical.  
The lone keyword behaves as a switch to .TRUE.  
Default value: .FALSE. 
FUNCTION (SIN(T+2)+2*T)  
Specifies the ith element of the vector valued function that defines the reaction path. This keyword needs to repeat exactly Q times, and the order must match the order of the colvars. The VARIABLE (e.g. T) which parametrises the curve can be used as the target of a constraint.  
This optional keyword can be repeated and it expects precisely one string.  
Default value: 0 
LAMBDA {REAL}  
Specifies the exponent of the Gaussian used in the integral representation of the colvar.The shape of the space orthogonal to the reaction path is defined by this choice. In the limit of large values, it is given by the plane orthogonal to the path.In practice, modest values are required for stable numerical integration.  
This required keyword cannot be repeated and it expects precisely one real.  
Default value: 5.00000000E+00 
RANGE <REAL> <REAL>  
The range of VARIABLE used for the parametrisation.  
This optional keyword cannot be repeated and it expects precisely 2 reals. 
RMSD T  
This optional keyword cannot be repeated and it expects precisely one logical.  
The lone keyword behaves as a switch to .TRUE.  
Default value: .FALSE. 
STEP_SIZE {REAL}  
Step size in the numerical integration, a few thousand points are common, and the proper number also depends on LAMBDA.  
This required keyword cannot be repeated and it expects precisely one real.  
Default value: 1.00000000E02 
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:

VARIABLE T  
Specifies the name of the variable that parametrises the FUNCTION defining the reaction path.  
This optional keyword cannot be repeated and it expects precisely one word. 
Back to the main page of this manual or the CP2K home page  (Last update: 30.1.2012) 