The CP2K project : input section QMMM

Section QMMM

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%QMMM.

Input for QM/MM calculations. This section can not be repeated and can not be optional.

This section cites following references: [Laino2005] [Laino2006]

Subsections

Section keywords

Keyword descriptions

E_COUPL
E_COUPL GAUSS
Specifies the type of the QM - MM electrostatic coupling.
This optional keyword expects a keyword. Default value: NONE
valid keywords:
  • NONE: Mechanical coupling (i.e. classical point charge based)
  • COULOMB: Using analytical 1/r potential (Coulomb) - not available for GPW/GAPW
  • GAUSS: Using fast gaussian expansion of the electrostatic potential (Erf(r/rc)/r)
  • S-WAVE: Using fast gaussian expansion of the s-wave electrostatic potential
variants: QMMM_COUPLING, ECOUPL
MM_POTENTIAL_FILE_NAME
MM_POTENTIAL_FILE_NAME {filename}
Name of the file containing the potential expansion in gaussians. See the USE_GEEP_LIB keyword.
This optional keyword expects a string. Default value: MM_POTENTIAL
USE_GEEP_LIB
use_geep_lib INTEGER
This keyword enables the use of the internal GEEP library to generate the gaussian expansion of the MM potential. Using this keyword there's no need to provide the MM_POTENTIAL_FILENAME. It expects a number from 2 to 15 (the number of gaussian funtions to be used in the expansion.
This optional keyword expects an integer. Default value: 0
NOCOMPATIBILITY
nocompatibility LOGICAL
This keyword disables the compatibility of QM/MM potential between CPMD and CP2K implementations. The compatibility is achieved using an MM potential of the form: Erf[x/rc]/x + (1/rc -2/(pi^1/2*rc))*Exp[-(x/rc)^2] .This keyword has effect only selecting GAUSS E_COUPLING type.
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
EPS_MM_RSPACE
eps_mm_rspace real
Set the threshold for the collocation of the GEEP gaussian functions.this keyword affects only the GAUSS E_COUPLING.
This optional keyword expects a real. Default value: 1.0000000000000000E-10
SPHERICAL_CUTOFF
SPHERICAL_CUTOFF
Set the spherical cutoff for the QMMM electrostatic interaction. This acts like a charge multiplicative factor dependent on cutoff. For MM atoms farther than the SPHERICAL_CUTOFF(1) their charge is zero. The switch is performed with a smooth function: 0.5*(1-TANH((r-[SPH_CUT(1)-20*SPH_CUT(2)])/(SPH_CUT(2)))). Two values are required: the first one is the distance cutoff. The second one controls the stiffness of the smoothing.
This optional keyword expects precisely 2 reals. Default unit: [angstrom], default value: -5.2917720859000006E-01 0.0000000000000000E+00 angstrom
PARALLEL_SCHEME
parallel_scheme (ATOM|GRID)
Chooses the parallel_scheme for the long range Potential
This optional keyword expects a keyword. Default value: ATOM
valid keywords:
  • ATOM: parallelizes on atoms. grids replicated.
  • GRID: parallelizes on grid slices. atoms replicated.
NOCENTER
nocenter LOGICAL
This keyword disables the automatic centering of the qm system every MD step.It centers the system only for the first step. Default .FALSE. (i.e. the QM system is centered every step)
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
NOCENTER0
nocenter LOGICAL
This keyword disables the automatic centering of the qm system every MD step even for the first step. Default .FALSE. (i.e. the QM system is centered every step)
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
TYP_CENTER
typ_center NONE
This keyword specifies how the QM system is centered with respect to the QM box during MD.
This optional keyword expects a keyword. Default value: NONE
valid keywords:
  • NONE: centering is performes continuously
  • GRID: centering is performed in units of the grid spacing
INITIAL_TRANSLATION_VECTOR
initial_translation_vector
This keyword specify the initial translation vector to be applied to the system.
This optional keyword expects precisely 3 reals. Default value: 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00


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