OEFFParam

Attention

This API is currently available in C++ and Python.

This namespace contains constants used to define integer constants, associated with OEInteractParams, that are used to retrieve force field parameters.

r0

Equilibrium bond length.

EqDist

Equilibrium bond length.

EqDistance

Equilibrium bond length.

StretchConst

Bond stretching constant.

k

Bond stretching constant.

rij

Radius parameter in van der Waals potential.

rij

Square of radius parameter in van der Waals potential.

ContactDist

Radius parameter in van der Waals potential.

Epsilon

Energy parameter in van der Waals potential.

eps

Energy parameter in van der Waals potential.

a0

Equilibrium bending angle.

EqAngle

Equilibrium bending angle.

BendConst

Angle bending constant.

ka

Angle bending constant.

kb1

First constant term in the stretch-bend potential.

StretchBendConst1

First constant term in the stretch-bend potential.

StretchBendConst2

Second constant term in the stretch-bend potential.

kb2

Second constant term in the stretch-bend potential.

r1

First distance term in the stretch-bend potential.

r2

Second distance term in the stretch-bend potential.

OutOfPlaneConst

Out-of-plane potential constant.

OOP

Out-of-plane potential constant.

ko

Out-of-plane potential constant.

V1

First constant term in torsion potential.

V2

Second constant term in torsion potential.

V3

Third constant term in torsion potential.

v1

First constant term in torsion potential.

v2

Second constant term in torsion potential.

v3

Third constant term in torsion potential.

p1

Periodicity of improper torsion (used in SMIRNOFF)

ph1

Phase of improper torsion (used in SMIRNOFF)

ntt

Number of terms in torsion Fourier expansion

listKv

Identifies vector which stores torsion barrier heights

listDv

Identifies vector which stores a set of torsion degeneracies

listPv

Identifies vector which stores a set of torsion periodicities

listPhv

Identifies vector which stores a set of torsion phases