🚀 go-pugleaf

In article <375E8782.637070E1@aviion.univ-lemans.fr> Armel Le Bail 
<lebail@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@dl.ac.uk  Ext: 3703  Room C14
NEW CCP14 Web Domain (Under heavy construction):
                           http://www.ccp14.ac.uk