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
>http://www.cristal.org/
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.
===========
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):
http://www.ccp14.ac.uk
