Dear Members, There are currently 83 subscribers to the SDPD Mailing List. This mail to say that not only the pharmaceutical sample 2 of the SDPD Round Robin...
13
L. Cranswick
L.M.D.Cranswick@...
Apr 10, 1999 3:03 am
14
Armel Le Bail
armel@...
Apr 15, 1999 7:21 am
... People sending source code are so rare nowadays that only acknowledgements are appropriate. Larry has already found asylum in the SDPD mailing list, at...
15
Armel Le Bail
armel@...
Apr 19, 1999 4:06 pm
As announced last week, a special purpose Reverse Monte Carlo code for ab initio crystal structure determination by fitting to "|Fobs|" extracted by powder...
16
Armel Le Bail
armel@...
Apr 28, 1999 1:04 pm
Dear Subscribers, On behalf MSI, this mail is for announcing the successful solution of the sample II SDPD round robin structure by the Powder Solve software...
17
L. Cranswick
L.M.D.Cranswick@...
Apr 29, 1999 11:47 am
18
L. Cranswick
L.M.D.Cranswick@...
May 3, 1999 2:36 am
19
Armel Le Bail
armel@...
May 3, 1999 12:03 pm
ESPOIR is a Reverse Monte Carlo code for ab initio crystal structure determination by fittting to "|Fobs|" extracted by powder diffratometry. The new release,...
20
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 ...
21
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 ...
22
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...
23
L. Cranswick
L.M.D.Cranswick@...
May 5, 1999 1:00 pm
24
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...
28
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...
31
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...
36
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...
