DDX

Performs continuum solvation model computations using the domain-decomposition paradigm.

General

DDX_DIIS_MAX_VECS

Number of previous iterates to use in DIIS acceleration inside DDX

  • Type: integer

  • Default: 20

DDX_FMM

Use the fast multipole method to accelerate the solver

DDX_FMM_LOCAL_LMAX

Maximal degree of local spherical harmonics (near-field FMM interations).

  • Type: integer

  • Default: 6

DDX_FMM_MULTIPOLE_LMAX

Maximal degree of multipole spherical harmonics (far-field FMM interactions). Using the same value as DDX_LMAX is recommended and done by default.

  • Type: integer

  • Default: 9

DDX_INCORE

Use an in-core version, which uses more memory, but is generally faster

DDX_LMAX

Maximal degree of modelling spherical harmonics

  • Type: integer

  • Default: 9

DDX_MAXITER

Maximal number of iterations used inside DDX

  • Type: integer

  • Default: 100

DDX_MODEL

Switch available solvation models

  • Type: string

  • Possible Values: PCM, COSMO, LPB

  • Default: PCM

DDX_N_LEBEDEV

Number of Lebedev grid points to use. (A Lebedev Points number)

  • Type: integer

  • Default: 302

DDX_RADII

Custom cavity radii. One per atom, uses the unit of the molecule.

  • Type: array

  • Default: No Default

DDX_RADII_SCALING

Scaling factor for cavity spheres. Ignored if RADII is set. The default depends on the radii set chosen.

  • Type: double

  • Default: 1.1

DDX_RADII_SET

Radius set for cavity spheres. Ignored if RADII is set.

  • Type: string

  • Possible Values: UFF, BONDI

  • Default: UFF

DDX_SOLUTE_RADIAL_POINTS

Number of radial points used to compute the integrals for DDX calculations

  • Type: integer

  • Default: 35

DDX_SOLUTE_SPHERICAL_POINTS

Number of spherical points used to compute the solute electric potential/field integrals for DDX calculations (A Lebedev Points number)

  • Type: integer

  • Default: 110

DDX_SOLVATION_CONVERGENCE

Tolerance to which DDX linear systems are solved

DDX_SOLVENT

Solvent to use. Not case sensitive. Ignored if SOLVENT_EPSILON is set.

  • Type: string

  • Default: No Default

DDX_SOLVENT_EPSILON

Dielectric constant of the solvent to use

  • Type: double

  • Default: 0

DDX_SOLVENT_EPSILON_OPTICAL

Optical dielectric constant of the solvent to use for non-equilibrium solvation

  • Type: double

  • Default: 0

DDX_SOLVENT_KAPPA

Debye-Hückel parameter of the solvent to use. Ignored if DDX_MODEL is not LPB; mandatory for LPB. Uses the unit of the molecule (i.e. either ang^{-1} or bohr^{-1}).

  • Type: double

  • Default: 0

Expert

DDX_ETA

Regularization parameter for characteristic function of sphere overlap. Advanced parameter, which usually does not need to be modified. Valid values are within the range [0, 1].

  • Type: double

  • Default: 0.1

DDX_LOGFILE

Logfile to dump a full trace of the DDX solver history for debugging.

  • Type: string

  • Default: No Default

DDX_SHIFT

Shift for characteristic function of sphere overlap. Advanced parameter, which usually does not need to be modified. Valid values are within the range [-1, 1] with -100 denoting an automatic selection of the best shift.

  • Type: double

  • Default: -100.0