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

Type: logical
Default: T
Lone keyword: T
Usage: DO_ELECTROSTATICS T

Description: Controls the computation of all the real-space (short-range) electrostatics interactions. This does not affect the QM/MM electrostatic coupling when turned off.

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DO_NONBONDED

Type: logical
Default: T
Lone keyword: T
Usage: DO_NONBONDED T

Description: 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.

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EI_SCALE14

Type: real
Default: 0.00000000E+000
Usage: EI_SCALE14 1.0

Description: Scaling factor for the electrostatics 1-4

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IGNORE_MISSING_CRITICAL_PARAMS

Type: logical
Default: F
Lone keyword: T
Usage: IGNORE_MISSING_CRITICAL_PARAMS .TRUE.

Description: Do not abort when critical force-field parameters are missing. CP2K will run as if the terms containing the missing parameters are zero.

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MULTIPLE_POTENTIAL

Type: logical
Default: F
Lone keyword: T
Usage: MULTIPLE_POTENTIAL T

Description: Enables the possibility to define NONBONDED and NONBONDED14 as a sum of different kinds of potential. Useful for piecewise defined potentials.

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PARMTYPE

Type: enum
Default: OFF
Usage: PARMTYPE {OFF,CHM,G87,G96}

Description: Define the kind of torsion potential

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)

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PARM_FILE_NAME

Type: string
Usage: PARM_FILE_NAME {FILENAME}

Description: Specifies the filename that contains the parameters of the FF.

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

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SHIFT_CUTOFF

Type: logical
Default: T
Usage: SHIFT_CUTOFF

Description: 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.

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VDW_SCALE14

Type: real
Default: 1.00000000E+000
Usage: VDW_SCALE14 1.0

Description: Scaling factor for the VDW 1-4

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ZBL_SCATTERING

Type: logical
Default: F
Lone keyword: T
Usage: ZBL_SCATTERING T

Description: A short range repulsive potential is added, to simulate collisions and scattering.

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