Energy Function

The XPLOR energy function can be grouped into two different classes:
\begin{displaymath}
E_{TOTAL} = E_{EMPIRICAL} + E_{EFFECTIVE}
\end{displaymath} (4.1)

$E_{EMPIRICAL}$ describes the energy of the molecule(s) through an empirical energy function described below. $E_{EFFECTIVE}$ comprises restraining energy terms that use experimental information or other information:
$\displaystyle E_{EFFECTIVE}$ $\textstyle =$ $\displaystyle E_{XREF} + E_{NOE} + E_{HARM} +$  
    $\displaystyle E_{CDIH} + E_{NCS} + E_{DG} + E_{RELA} + E_{PLAN}$ (4.2)

The $E_{XREF}$, $E_{NOE}$, $E_{HARM}$, $E_{CDIH}$, $E_{NCS}$, $E_{DG}$, $E_{RELA}$, and $E_{PLAN}$ terms are described in Chapters 13, 20, 7.1, 7.2, 18, 37, 39, and 7.3, respectively.



Subsections

Xplor-NIH 2023-11-10