FORCEFIELD

Section specifying information regarding how to set up properly a force_field for the classical calculations. [Edit on GitHub]

Subsections

Keywords

Keyword descriptions

DO_ELECTROSTATICS: logical = T

Lone keyword: T

Usage: DO_ELECTROSTATICS T

Controls the computation of all the real-space (short-range) electrostatics interactions. This does not affect the QM/MM electrostatic coupling when turned off. [Edit on GitHub]

DO_NONBONDED: logical = T

Lone keyword: T

Usage: DO_NONBONDED T

Controls the computation of all the real-space (short-range) nonbonded interactions. This also includes the real-space corrections for excluded or scaled 1-2, 1-3 and 1-4 interactions. When set to F, the neighborlists are not created and all interactions that depend on them are not computed. [Edit on GitHub]

EI_SCALE14: real = 0.00000000E+000

Usage: EI_SCALE14 1.0

Scaling factor for the electrostatics 1-4 [Edit on GitHub]

IGNORE_MISSING_CRITICAL_PARAMS: logical = F

Lone keyword: T

Usage: IGNORE_MISSING_BOND_PARAMS T

Do not abort when critical force-field parameters are missing. CP2K will run as if the terms containing the missing parameters are zero. [Edit on GitHub]

MULTIPLE_POTENTIAL: logical = F

Lone keyword: T

Usage: MULTIPLE_POTENTIAL T

Enables the possibility to define NONBONDED and NONBONDED14 as a sum of different kinds of potential. Useful for piecewise defined potentials. [Edit on GitHub]

PARMTYPE: enum = OFF

Usage: PARMTYPE {OFF,CHM,G87,G96}

Valid values:

  • 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)

Define the kind of torsion potential [Edit on GitHub]

PARM_FILE_NAME: string

Usage: PARM_FILE_NAME {FILENAME}

Mentions: ⭐QM/MM with Built-in Force Field

Specifies the filename that contains the parameters of the FF. [Edit on GitHub]

SHIFT_CUTOFF: logical = T

Usage: SHIFT_CUTOFF

Add a constant energy shift to the real-space non-bonding interactions (both Van der Waals and electrostatic) such that the energy at the cutoff radius is zero. This makes the non-bonding interactions continuous at the cutoff. [Edit on GitHub]

VDW_SCALE14: real = 1.00000000E+000

Usage: VDW_SCALE14 1.0

Scaling factor for the VDW 1-4 [Edit on GitHub]

ZBL_SCATTERING: logical = F

Lone keyword: T

Usage: ZBL_SCATTERING T

A short range repulsive potential is added, to simulate collisions and scattering. [Edit on GitHub]