Structure Determination by Powder Diffractometry (SDPD) is hot, as evidenced by the continuous flow of new software appearing, academic as well as commercial....
2
Armel Le Bail
armel@...
Mar 26, 1999 10:18 am
Dear Members, Already 57 subscribers to the SDPD Mailing List, 36 hours after its birth. This may be considered as quite encouraging ! Unfortunately for you,...
3
L. Cranswick
L.M.D.Cranswick@...
Mar 27, 1999 12:42 am
4
Lubomir Smrcok
uachsmrk@...
Mar 27, 1999 3:15 am
Hi Lachlan, can you really connect to ICDD's server ? I've been getting "Zero sized reply" back for days now. Best wishes, Lubo ... eGroup home:...
5
L. Cranswick
L.M.D.Cranswick@...
Mar 27, 1999 11:45 am
6
Armel Le Bail
armel@...
Mar 30, 1999 7:39 am
Dear SDPD Mailing List Members, Two weeks ago, I have tried the new Endeavour 0.9 software, which uses simulated annealing. ...
7
Zhu Jianghai
jianghaizhu@...
Mar 31, 1999 2:11 am
Hi, I am very interested in this. I will try it. I want to know more about Simulated Annealing and Pareto-optimization. Where can I find some papers on these...
8
Armel Le Bail
armel@...
Mar 31, 1999 7:09 am
... About Pareto : 265 papers are listed at UnCover Web and 843 papers are suggested when using the "simulated annealing" keywords. http://uncweb.carl.org/ At...
9
Jean-Marc Joubert
joubert@...
Mar 31, 1999 8:02 am
I would like to know if exists a software devoted to the indexation of superstructure lines in a powder pattern. i.e. : I have a powder pattern and managed to...
10
Armel Le Bail
armel@...
Mar 31, 1999 8:19 am
Jean-Marc Joubert ... I never heard about such a special software. However, the best adapted existing indexing program is Dicvol, certainly. Due to the...
11
L. Cranswick
L.M.D.Cranswick@...
Mar 31, 1999 9:20 am
12
Armel Le Bail
armel@...
Apr 7, 1999 10:21 am
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...
25
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 ...
26
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...
27
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...
29
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...
30
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...
