EFP

Performs effective fragment potential computations through calls to Kaliman’s libefp library.

General

EFP_DISP

Do include dispersion energy term in EFP computation?

EFP_DISP_DAMPING

Fragment-fragment dispersion damping type. TT is a damping formula by Tang and Toennies. OVERLAP is overlap-based dispersion damping.

  • Type: string

  • Possible Values: TT, OVERLAP, OFF

  • Default: OVERLAP

EFP_ELST

Do include electrostatics energy term in EFP computation?

EFP_ELST_DAMPING

Fragment-fragment electrostatic damping type. SCREEN is a damping formula based on screen group in the EFP potential. OVERLAP is damping that computes charge penetration energy.

  • Type: string

  • Possible Values: SCREEN, OVERLAP, OFF

  • Default: SCREEN

EFP_EXCH

Do include exchange repulsion energy term in EFP computation?

EFP_IND

Do include polarization energy term in EFP computation? (EFP_POL c. v1.1)

EFP_IND_DAMPING

Fragment-fragment polarization damping type. TT is a damping formula like Tang and Toennies. (EFP_POL_DAMPING c. v1.1)

  • Type: string

  • Possible Values: TT, OFF

  • Default: TT

EFP_QM_ELST

Do include electrostatics energy term in QM/EFP computation? (QMEFP_ELST c. v1.1)

EFP_QM_IND

Do include polarization energy term in QM/EFP computation? (QMEFP_POL c. v1.1)

PRINT

The amount of information printed to the output file.

  • Type: integer

  • Default: 1

Expert

DERTYPE

Do EFP gradient?

  • Type: string

  • Possible Values: NONE, FIRST

  • Default: NONE

QMEFP

Do turn on QM/EFP terms?