ESPOIR is a Reverse Monte Carlo code for ab initio crystal structure determination by fittting to "|Fobs|" extracted by powder diffratometry. The new release,...
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Armel Le Bail
armel@...
May 5, 1999 8:02 am
We are now 113 subscribers to this mailing list. It is timely for having some discussion, not only announcing. Recent success in determining structures from ...
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Gregory A Stephenson
STEPHENSON_GREGORY_A@...
May 5, 1999 12:07 pm
Although molecular finding methods may be considered a not so useful technique since "the structure" is already known from NMR or mass spectrometry (or a ...
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Armel Le Bail
armel@...
May 5, 1999 12:33 pm
Of course, proper indexation is the condition sine qua non. Ito, Dicvol and Treor are already extremely reliable. Using all of them ensure you evenmore...
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L. Cranswick
L.M.D.Cranswick@...
May 5, 1999 1:00 pm
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Armel Le Bail
armel@...
May 5, 1999 2:31 pm
... That problem would be overcome if some recommendations to authors were added by J. Appl. Cryst. and others. Something like : "Submission of papers dealing...
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Andrzej Grzechnik
andrzej@...
May 9, 1999 3:02 pm
Hi, I'm just using ENDEAVOUR software that is based on reverse Monte Carlo. It utilizes three types of potentials: Buckingham, Lennard-Jones, and simple ...
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Armel Le Bail
armel@...
May 9, 1999 11:30 pm
... No potential at all in ESPOIR. The program is intended to "surpass" direct methods in cases where the direct methods fail : bad powder data with strong...
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Andrzej Grzechnik
andrzej@...
May 11, 1999 12:25 pm
... anything ... Hi, the structures that I'm dealing with and using Monte Carlo for are not as complicated as the SDPD Round Robin sample II. These are the...
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Armel Le Bail
alb@...
May 12, 1999 12:00 pm
... I had not seen that ENDEAVOUR could work from only peak positions + intensities + composition, no indexing, no structure factor ?? I thought that this was...
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Armel Le Bail
armel@...
May 15, 1999 8:00 am
Dear All, There are now 124 subscribers to this mailing list. ... http://www.crystalimpact.com/endeavour/about.htm I disagree with 'clone' though I accept...
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Armel Le Bail
armel@...
May 18, 1999 9:45 am
Hi, I just received issue 46 of Scientific Computing World. There is an article page 7 entitled "Materials Science Consortium Grows" about MSI organizing...
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Peter Y. Zavalij
zavalij@...
May 18, 1999 2:07 pm
I apologize for my previous message. The Consortium membership cost only 16,500$ a year (not 40,000$) but 3 year subscription is required so you still have to...
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Peter Y. Zavalij
zavalij@...
May 18, 1999 8:14 pm
To my knowledge it is 40000$ or so. No comments... ... From: Armel Le Bail <armel@...> To: <sdpd@egroups.com> Sent: Tuesday, May 18, 1999 5:52...
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Armel Le Bail
armel@...
May 18, 1999 10:25 pm
Peter wrote ... Well, ~40000$ for 3 years ! Certainly not all Academics can afford this (at least not me) ! Fortunately, we are there for producing some...
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Armel Le Bail
armel@...
May 19, 1999 9:08 am
More information comes directly from MSI. Reproduced below with permission of the author (2 emails). Best, Armel Le Bail ...
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Dr. Michael Berndt
berndt@...
May 19, 1999 3:26 pm
Dear All, please accept our apologize, if anybody became confused by the word 'clone'. Herewith we confirm, that ESPOIR and ENDEAVOUR are completely...
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Jon Wright
jpw22@...
May 19, 1999 11:05 pm
... Erm.... actually I would if I thought they were allowed (by the 'management') to make their code available to a wider audience. There is nothing more...
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Armel Le Bail
armel@...
May 20, 1999 7:15 am
... That is good news. On my side, I have started to perform calculations on the samples delivered with the ENDEAVOUR package. All examples are characterized...
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Gerhard Engel
gengel@...
May 20, 1999 1:08 pm
Dear Armel, ... Powder Solve (and, for that matter, probably any of the direct-space methods developed over the past years) is not restricted to dealing with...
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Armel Le Bail
armel@...
May 20, 1999 1:21 pm
... The paradox is not thin and may lead to a severe competition between public and private research. ... Unable to buy the software proposed by private...
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Gregory A Stephenson
STEPHENSON_GREGORY_A@...
May 20, 1999 2:14 pm
From the pharmaceutical front: I have had the opprotunity to use the powder solve software. Certainly the development of such software owes greatly to those...
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Armel Le Bail
alb@...
May 21, 1999 7:20 am
... This is a scoop for me, that Powder Solve was also able to solve the cimetidine structure from scratch. Did you already announced that elsewhere. It seems...
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Armel Le Bail
alb@...
May 21, 1999 7:21 am
... Hugo Rietveld is hearing you on this mailing list. ... Amen ! Armel ... eGroups.com home: http://www.egroups.com/group/sdpd http://www.egroups.com -...
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Lubomir Smrcok
uachsmrk@...
May 21, 1999 8:30 am
... Thanks in behalf of all who will live on citations instead of money ... ... I am sure you will never meet a rich scientist who developed it. On the other...
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L. Cranswick
L.M.D.Cranswick@...
May 21, 1999 11:43 pm
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Thomas Dyer
t.d.dyer@...
May 25, 1999 10:04 am
Dear All, Recently Armel Le Bail mentioned using Fullprof to calculate patterns from PDF data. How is this done? Am I right in thinking it has something to do...
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Armel Le Bail
alb@...
May 25, 1999 1:56 pm
... There is probably a confusion between ICDD and ICSD here. To generate a calculated powder pattern by using FULLPROF, you need of course the structural...
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Armel Le Bail
armel@...
Jun 7, 1999 9:21 am
Dear all, I just received the 48th Denver X-ray Conference program, and was astonished by the title of the D-092 conference : "Ab initio structure solution as...
