The CP2K project : input section FORCEFIELD

Section FORCEFIELD

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

Section specifying information regarding how to set up properly a force_field for the classical calculations. This section can not be repeated and can not be optional.

Subsections

Section keywords

Keyword descriptions

PARMTYPE
PARMTYPE {OFF,CHM,G87,G96}
Define the kind of torsion potential
This optional keyword expects a keyword. Default value: OFF
valid keywords:
  • OFF: Provides force field parameters through the input file
  • CHM: Provides force field parameters through an external file with CHARMM format
  • G87: Provides force field parameters through an external file with GROMOS 87 format
  • G96: Provides force field parameters through an external file with GROMOS 96 format
  • AMBER: Provides force field parameters through an external file with AMBER format (from v.8 on)
PARM_FILE_NAME
PARM_FILE_NAME {FILENAME}
Specifies the filename that contains the parameters of the FF.
This optional keyword expects a string
VDW_SCALE14
VDW_SCALE14 1.0
Scaling factor for the VDW 1-4
This optional keyword expects a real. Default value: 1.0000000000000000E+00
EI_SCALE14
EI_SCALE14 1.0
Scaling factor for the electrostatics 1-4
This optional keyword expects a real. Default value: 0.0000000000000000E+00
SCALE_CUTOFF
SCALE_CUTOFF
Enables the scaling of the energy at the cutoff radius. In this way the energy at the cutoff radius is zero.
This optional keyword expects a logical. Default value: T
NONBONDED
NONBONDED T
Controls the computation of the nonbonded interactions.
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: T
NONBONDED14
NONBONDED14 T
Controls the computation of the nonbonded-14 interactions.
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: T
MULTIPLE_POTENTIAL
MULTIPLE_POTENTIAL T
Enables the possibility to define NONBONDED and NONBONDED14 as a sum of different kinds of potential. Useful for piecewise defined potentials.
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
ZBL_SCATTERING
ZBL_SCATTERING T
A short range repulsive potential is added, to simulatecollisions and scattering.
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F


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