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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 2025-03-21