IMPLICIT_SOLVATION

Native tblite implicit-solvation settings for the external REFERENCE_CLI diagnostic command. This section does not affect the production CP2K/tblite calculation. The section is active when present; no additional enable keyword is needed. CP2K aborts for fully three-dimensional periodic cells and prints a warning for one- or two-dimensional periodic cells because native tblite’s implicit-solvent models are mainly molecular continuum-solvation diagnostics. MODEL selects the native tblite run solvation switch: ALPB maps to –alpb, GBSA to –gbsa, GBE to –gbe, GB to –gb, and CPCM to –cpcm. SOLVENT is the argument passed to that switch. For ALPB and GBSA it must be a named solvent with tblite parameters; for GBE, GB, and CPCM it can be either a named solvent or a dielectric constant written as a token such as 78.36. BORN_KERNEL maps to –born-kernel and applies only to ALPB, GBSA, GBE, and GB; AUTO leaves the native tblite model-dependent default untouched. SOLUTION_STATE maps to –solv-state and is only supported for the parametrized named solvent ALPB/GBSA models; GSOLV leaves the native tblite default untouched. [Edit on GitHub]

Keywords

Keyword descriptions

BORN_KERNEL: enum = AUTO

Usage: BORN_KERNEL (AUTO|P16|STILL)

Valid values:

  • AUTO Use tblite’s model-dependent default kernel.

  • P16 Use the Lange p16 Born kernel.

  • STILL Use the classical Still Born kernel.

Born interaction kernel passed to native tblite as –born-kernel. AUTO leaves the native default untouched: tblite uses p16 for ALPB/GBE and still for GB/GBSA. P16 selects the Lange p16 kernel, while STILL selects the classical Still kernel. This keyword is not valid with MODEL CPCM because CPCM does not use the Born-kernel machinery. [Edit on GitHub]

MODEL: enum = ALPB

Usage: MODEL (ALPB|GBSA|GBE|GB|CPCM)

Valid values:

  • ALPB Use native tblite –alpb.

  • GBSA Use native tblite –gbsa.

  • GBE Use native tblite –gbe.

  • GB Use native tblite –gb.

  • CPCM Use native tblite –cpcm.

Implicit-solvation model passed to native tblite run. ALPB selects the parametrized analytical linearized Poisson-Boltzmann model with CDS and solution-state shift support. GBSA selects the parametrized generalized Born surface-area model with CDS and solution-state shift support. GBE selects finite-epsilon generalized Born/ALPB electrostatics without the named-solvent CDS and shift terms. GB selects generalized Born electrostatics without the named-solvent CDS and shift terms. CPCM selects tblite’s conductor-like polarizable continuum model. [Edit on GitHub]

SOLUTION_STATE: enum = GSOLV

Usage: SOLUTION_STATE (GSOLV|BAR1MOL|REFERENCE)

Valid values:

  • GSOLV Use tblite’s default solvation free-energy convention.

  • BAR1MOL Apply the 1 bar ideal-gas to 1 mol/L solution shift.

  • REFERENCE Use tblite’s reference-state convention.

Solution-state convention passed to native tblite as –solv-state. GSOLV is the default solvation free-energy convention. BAR1MOL applies the 1 bar ideal-gas to 1 mol/L liquid-solution shift. REFERENCE requests tblite’s reference-state convention. Native tblite supports non-default solution-state shifts only for named parametrized ALPB/GBSA solvents, not for GBE, GB, or CPCM. [Edit on GitHub]

SOLVENT: string

Usage: SOLVENT water

Solvent argument passed to the selected native tblite solvation switch. For MODEL ALPB and MODEL GBSA this must be a named solvent supported by tblite’s parametrized solvation data, for example water, acetone, methanol, thf, or toluene. For MODEL GBE, MODEL GB, and MODEL CPCM this can also be a dielectric constant, for example 78.36. Native tblite normalizes names by ignoring case, spaces, commas, and hyphens before lookup. [Edit on GitHub]