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Date: Mon, 3 May 1999 08:11:38 -0400 (EDT)

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Date: Mon, 03 May 1999 14:18:27 +0200
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From: Armel Le Bail <[email-masked]>
Subject: ESPOIR 1.0 release
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ESPOIR is a Reverse Monte Carlo code for ab initio crystal 
structure determination by fittting to "|Fobs|" extracted by 
powder diffractometry.

Improvements in the new release, ESPOIR 1.0, include :

- Choosing any space group, not only P1. 
- Annealing by reducing progressively the amplitude of atom moves. 
- Accepting events that do not improve the fit that helps not getting 
               trapped in false minima. 
- Restarting automatically when false minima still exist. 
- Optimization of the |F| calculation, saving time. 
- New examples including the SDPD Round Robin sample I 
          [Co(NH3)5CO3]NO3.H2O, and cimetidine C10H16N6S.

               http://www.cristal.org/sdpd/espoir/                (USA) 
or           http://pcb4122.univ-lemans.fr/sdpd/espoir/   (France)

Good luck !

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/