PE¶
Performs polarizable embedding model (PE) computations.
General¶
BORDER¶
Activate border options for sites in proximity to the QM/MM border
Type: boolean
Default: false
BORDER_N_REDIST¶
number of neighbor sites to redistribute to. The default (-1) redistributes to all sites which are not in the border region
Type: integer
Default: -1
BORDER_REDIST_ORDER¶
order from which moments are removed, e.g., if set to 1 (default), only charges are redistributed and all higher order moments are removed
Type: integer
Default: 1
BORDER_REDIST_POL¶
redistribute polarizabilities? If false, polarizabilities are removed (default)
Type: boolean
Default: false
BORDER_RMIN¶
minimum radius from QM atoms to MM sites to be taken into account for removal/redistribution
Type: double
Default: 2.2
BORDER_RMIN_UNIT¶
unit of BORDER_RMIN, default is atomic units (AU)
Type: string
Possible Values: AU, AA
Default: AU
BORDER_TYPE¶
border type, either remove or redistribute moments/polarizabilities
Type: string
Possible Values: REMOVE, REDIST
Default: REMOVE
DAMPING_FACTOR_INDUCED¶
Thole damping factor for induced moments
Type: double
Default: 2.1304
DAMPING_FACTOR_MULTIPOLE¶
Thole damping factor for multipole fields
Type: double
Default: 2.1304
DAMP_INDUCED¶
Enable Thole damping for induced moments
Type: boolean
Default: false
DAMP_MULTIPOLE¶
Enable Thole damping for multipole fields
Type: boolean
Default: false
INDUCED_CONVERGENCE¶
Threshold for induced moments convergence
Type: conv double
Default: 1e-8
ISOTROPIC_POL¶
Make polarizabilities isotropic
Type: boolean
Default: false
MAXITER¶
Maximum number of iterations for induced moments
Type: integer
Default: 50
PE_ECP¶
use PE(ECP) repulsive potentials
Type: boolean
Default: false
POTFILE¶
Name of the potential file OR contents of potential file to be written anonymously on-the-fly.
Type: string
Default: potfile.pot
SUMMATION_FIELDS¶
Summation scheme for field computations, can be direct or fmm
Type: string
Possible Values: DIRECT, FMM
Default: DIRECT
TREE_EXPANSION_ORDER¶
Expansion order of the multipoles for FMM
Type: integer
Default: 5
TREE_THETA¶
Opening angle theta
Type: double
Default: 0.5
