Important differences between EGO and X-PLOR

EGO does not share the same command language with X-PLOR, but rather is controlled by the setting of parameters in a control file for the molecule to be simulated. This control file contains all of the information necessary to compute molecular dynamics trajectories. X-PLOR is useful for the interactive analysis of the MD results.

X-PLOR is a large (60,000 lines) FORTRAN program which runs in interactive and batch modes. X-PLOR has molecular structure manipulation, crystallographic and NMR NOE refinement features which EGO does not have.

 

Tabelle B.1: Important differences between EGO and X-PLOR

EGO	X-PLOR
control file	command language
only molecular dynamics simulation	molecular dynamics simulation and analysis, crystallographic refinement, NOE restraints
SHAKE for H-atoms	SHAKE for bonds and angles between arbitrary atom types available
	free energy calculations
	periodic boundaries