\( \Delta \theta \) parameter in paper. More...

#include <ccl.hpp>

Public Attributes
double	_1
	Delta theta.
double	_2
	(Delta theta)^2
double	_3
	(Delta theta)^3
double	n1 [3]
	Convert derivative to force.
double	n2 [3]
	Same as n1 but for hydrogen 2.

Detailed Description

\( \Delta \theta \) parameter in paper.

See also: forcefields::Ccl

Definition at line 43 of file ccl.hpp.

Member Data Documentation

◆ _1

double forcefields::Ccl::Dtheta::_1

Delta theta.

Definition at line 44 of file ccl.hpp.

◆ _2

double forcefields::Ccl::Dtheta::_2

(Delta theta)^2

Definition at line 45 of file ccl.hpp.

◆ _3

double forcefields::Ccl::Dtheta::_3

(Delta theta)^3

Definition at line 46 of file ccl.hpp.

◆ n1

double forcefields::Ccl::Dtheta::n1[3]

Convert derivative to force.

The vector has should have direction of the force applied on hydrogen one. The norm of the vector should be \( \frac{1}{r_1} \). This way multiplying the vector by the moment gives the force on hydrogen 1.
Reminder:
The moment is the equivalent of the force for angular coordinates:

\[ M=-\frac{dE}{d\theta} \]

The moment is related to the force:

\[ \mathbf M=\mathbf r \times \mathbf F \]

The vector n is defined as:

\[ \mathbf n=\frac{\mathbf F}{M} \]

and

\[ |\mathbf n|=\frac{1}{r} \]

Definition at line 47 of file ccl.hpp.

◆ n2

double forcefields::Ccl::Dtheta::n2[3]

Same as n1 but for hydrogen 2.

Definition at line 49 of file ccl.hpp.

The documentation for this struct was generated from the following files:

/home/runner/work/eOn/eOn/include/eon/potentials/Water/ccl.hpp
/home/runner/work/eOn/eOn/client/potentials/Water/ccl.cpp