PE

Performs polarizable embedding model (PE) computations.

General

BORDER

Activate border options for sites in proximity to the QM/MM border

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)

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

DAMP_MULTIPOLE

Enable Thole damping for multipole fields

INDUCED_CONVERGENCE

Threshold for induced moments convergence

ISOTROPIC_POL

Make polarizabilities isotropic

MAXITER

Maximum number of iterations for induced moments

  • Type: integer

  • Default: 50

PE_ECP

use PE(ECP) repulsive potentials

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