In article <375E8782.637070E1 at aviion.univ-lemans.fr> Armel Le Bail
<lebail at aviion.univ-lemans.fr> writes:>The new ESPOIR 2.0 release has passed
successfully the SDPD>Round Robin sample II test (tetracycline hydrochloride)
by the>molecular replacement method. It can now be considered as a
>serious competitor in this field as well as in the Monte Carlo
>from "scratch" field.
>It is still proposed under the GNU license (source available,
>business and modifications possible if the source remains open)
>at : http://www.cristal.org/sdpd/espoir/
>In fact, available competitors are few (PowderSolve, Endeavour,
>Promet...), though many others have produced results (OCTOPUS,
>GAP, DRUID, ROTSEARCH....) and ESPOIR is the only open
>code on the market (FORTRAN).
>Best, and have fun with it,
>Armel Le Bail - Universite du Maine, Laboratoire des Fluorures,
>CNRS ESA 6010, Av. O. Messiaen, 72085 Le Mans Cedex 9, France
Given ESPOIR uses extracted intensities - has it been
tested/how good is it on single crystal HKL data
(0% overlap) in suggesting a starting model?
Am mainly thinking in terms of datasets with poor intensity,
ambigious spacegroup, etc - but it should work by default
on good quality data(?).
Surely if ESPOIR/Monte Carlo methods can do a good job with
intensities extracted from powder data, it should be able to do
at least as well on single crystal data(?)
Lachlan M. D. Cranswick
Collaborative Computational Project No 14 (CCP14)
for Single Crystal and Powder Diffraction
Daresbury Laboratory, Warrington, WA4 4AD U.K
Tel: +44-1925-603703 Fax: +44-1925-603124
E-mail: l.cranswick at dl.ac.uk Ext: 3703 Room C14
NEW CCP14 Web Domain (Under heavy construction):