Releases · tkrojer/XChemExplorer

03 Dec 10:04

tkrojer

Latest

v1.4.0 (03/12/2019)

Assets 2

11 Aug 13:56

tkrojer

first production release

Features & known bugs

v1.0

full support of pandda v0.2.9 or higher
refinement of pandda structures is carried out with giant.quick_refine and in contrast to before not with a REFMAC script assembled by XCE
refinement of non-pandda models can still be performed with XCE and refinement is carried out as before with a REFMAC script assembled by XCE.
partial support of pandda v0.1: XCE recognizes projects prepared with pandda v0.1 and will use the pandda v0.1 (which is currently still part of CCP4) for export. Refinement of the exported structures will be carried out with giant.quick_refine (v0.2.9 or higher), but this has not been tested extensively.
new workflow for generation of pandda ground state model

Assets 2