GraphEnt: a maximum-entropy program with graphics capabilities

Citation
Nm. Glykos et M. Kokkinidis, GraphEnt: a maximum-entropy program with graphics capabilities, J APPL CRYS, 33(2), 2000, pp. 982-985
Citations number
12
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF APPLIED CRYSTALLOGRAPHY
ISSN journal
00218898 → ACNP
Volume
33
Issue
2
Year of publication
2000
Part
3
Pages
982 - 985
Database
ISI
SICI code
0021-8898(20000601)33:2<982:GAMPWG>2.0.ZU;2-V
Abstract
A maximum-entropy formalism aimed at the production of a 'maximally noncomm ittal' map is a standard method in fields of science like radioastronomy, b ut a rare exception in both X-ray crystallography and electron microscopy ( or crystallography). This is rather unfortunate, given the wealth of inform ation that a maximum-entropy map can reveal, especially when the map itself is the end product (for example, low-resolution electron or potential dens ity maps, Patterson functions, deformation maps). The program GraphEnt atte mpts to automate the procedure of calculating maximum-entropy maps, with em phasis on the calculation of difference Patterson functions for macromolecu lar crystallographic problems, while providing a useful graphical output of the current stage of the calculation.