EFP

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

General

EFP_DISP

Do include dispersion energy term in EFP computation?

• Type: boolean
• Default: true

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?

• Type: boolean
• Default: true

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?

• Type: boolean
• Default: true

EFP_POL

Do include polarization energy term in EFP computation?

• Type: boolean
• Default: true

EFP_POL_DAMPING

Fragment-fragment polarization damping type. TT is a damping formula like Tang and Toennies.

• Type: string
• Possible Values: TT, OFF
• Default: TT

PRINT

The amount of information printed to the output file.

• Type: integer
• Default: 1

QMEFP_ELST

Do include electrostatics energy term in QM/EFP computation?

• Type: boolean
• Default: true

QMEFP_POL

Do include polarization energy term in EFP computation?

• Type: boolean
• Default: true

Expert

DERTYPE

Do EFP gradient?

• Type: string
• Possible Values: NONE, FIRST
• Default: NONE

QMEFP

Do turn on QM/EFP terms?

• Type: boolean
• Default: false