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
Type: boolean
Default: true
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
Type: boolean
Default: false
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
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
Type: conv double
Default: 1e-8
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
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