11.5 Effective Fragment Potential Method

11.5.8 Input keywords

(May 16, 2021)

EFP_COORD_XYZ
       Use coordinates of three atoms instead of Euler angles to specify position and orientation of the fragments
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE FALSE
RECOMMENDATION:
       None

EFP_DIRECT_POLARIZATION_DRIVER
       Use direct solver for EFP polarization
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE FALSE
RECOMMENDATION:
       Direct polarization solver provides stable convergence of induced dipoles which may otherwise become problematic in case of closely lying or highly polar or charged fragments. The computational cost of direct polarization versus iterative polarization becomes higher for systems containing more than  10000 polarizable points.

EFP_ENABLE_LINKS
       Enable fragment links in EFP region
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE FALSE
RECOMMENDATION:
       None

EFP
       Specifies that EFP calculation is requested
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE FALSE
RECOMMENDATION:
       The keyword should be present if excited state calculation is requested

EFP_FRAGMENTS_ONLY
       Specifies whether there is a QM part
TYPE:
       LOGICAL
DEFAULT:
       FALSE QM part is present
OPTIONS:
       TRUE Only MM part is present: all fragments are treated by EFP FALSE QM part is present: do QM/MM EFP calculation
RECOMMENDATION:
       None

EFP_INPUT
       Specifies the format of EFP input
TYPE:
       LOGICAL
DEFAULT:
       FALSE Dummy atom (e.g., He) in $molecule section should be present
OPTIONS:
       TRUE A format without dummy atom in $molecule section FALSE A format with dummy atom in $molecule section
RECOMMENDATION:
       None

FEFP_EFP
       Specifies that fEFP_EFP calculation is requested to compute the total interaction energies between a ligand (the last fragment in the $efp_fragments section) and the protein (represented by fEFP)
TYPE:
       STRING
DEFAULT:
       OFF
OPTIONS:
       OFF disables fEFP LA enables fEFP with the Link Atom (HLA or CLA) scheme (only electrostatics and polarization) MFCC enables fEFP with MFCC (only electrostatics)
RECOMMENDATION:
       The keyword should be invoked if EFP/fEFP is requested (interaction energy calculations). This keyword has to be employed with EFP_FRAGMENT_ONLY = TRUE. To switch on/off electrostatics or polarzation interactions, the usual EFP controls are employed.

FEFP_QM
       Specifies that fEFP_QM calculation is requested to perform a QM/fEFPcompute computation. The fEFP part is a fractionated macromolecule.
TYPE:
       STRING
DEFAULT:
       OFF
OPTIONS:
       OFF disables fEFP_QM and performs a QM/EFP calculation LA enables fEFP_QM with the Link Atom scheme
RECOMMENDATION:
       The keyword should be invoked if QM/fEFP is requested. This keyword has to be employed with efp_fragment_only false. Only electrostatics is available.

EFP_ELEC
       Controls fragment-fragment electrostatics in EFP
TYPE:
       LOGICAL
DEFAULT:
       TRUE
OPTIONS:
       TRUE switch on electrostatics FALSE switch off electrostatics
RECOMMENDATION:
       None

EFP_POL
       Controls fragment-fragment polarization in EFP
TYPE:
       LOGICAL
DEFAULT:
       TRUE
OPTIONS:
       TRUE switch on polarization FALSE switch off polarization
RECOMMENDATION:
       None

EFP_DISP
       Controls fragment-fragment dispersion in EFP
TYPE:
       LOGICAL
DEFAULT:
       TRUE
OPTIONS:
       TRUE switch on dispersion FALSE switch off dispersion
RECOMMENDATION:
       None

EFP_EXREP
       Controls fragment-fragment exchange repulsion in EFP
TYPE:
       LOGICAL
DEFAULT:
       TRUE
OPTIONS:
       TRUE switch on exchange repulsion FALSE switch off exchange repulsion
RECOMMENDATION:
       None

EFP_QM_ELEC
       Controls QM-EFP electrostatics
TYPE:
       LOGICAL
DEFAULT:
       TRUE
OPTIONS:
       TRUE switch on QM-EFP electrostatics FALSE switch off QM-EFP electrostatics
RECOMMENDATION:
       None

EFP_QM_POL
       Controls QM-EFP polarization
TYPE:
       LOGICAL
DEFAULT:
       TRUE
OPTIONS:
       TRUE switch on QM-EFP polarization FALSE switch off QM-EFP polarization
RECOMMENDATION:
       None

EFP_QM_DISP
       Controls QM-EFP dispersion
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE switch on QM-EFP dispersion FALSE switch off QM-EFP dispersion
RECOMMENDATION:
       None

EFP_QM_EXREP
       Controls QM-EFP exchange-repulsion
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       TRUE switch on QM-EFP exchange-repulsion FALSE switch off QM-EFP exchange-repulsion
RECOMMENDATION:
       None

EFP_ELEC_DAMP
       Controls fragment-fragment electrostatic screening in EFP
TYPE:
       INTEGER
DEFAULT:
       2
OPTIONS:
       0 switch off electrostatic screening 1 use overlap-based damping correction 2 use exponential damping correction if screening parameters are provided in the EFP potential
RECOMMENDATION:
       Overlap-based damping is recommended

EFP_DISP_DAMP
       Controls fragment-fragment dispersion screening in EFP
TYPE:
       INTEGER
DEFAULT:
       2
OPTIONS:
       0 switch off dispersion screening 1 use Tang-Toennies screening, with fixed parameter b=1.5 2 use overlap-based damping
RECOMMENDATION:
       None

EFP_POL_DAMP
       Controls fragment-fragment polarization screening in EFP
TYPE:
       INTEGER
DEFAULT:
       1
OPTIONS:
       0 switch off polarization screening 1 use Tang-Toennies screening
RECOMMENDATION:
       None

EFP_QM_ELEC_DAMP
       Controls QM-EFP electrostatics screening in EFP
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       0 switch off electrostatic screening 1 use overlap based damping correction
RECOMMENDATION:
       None