... Of course, any crystal structure refinement is partly constrained (at least by the symmetry) but I mean the SDPD cases when constraints or restraints are...
2727
Armel Le Bail
armellebail
Sep 14, 2011 7:52 am
... Enjoy how big they can be sometimes in nature : http://giantcrystals.strahlen.org/indexneu.htm Best, Armel...
2726
Jonathan WRIGHT
wright@...
Sep 14, 2011 7:27 am
... Perhaps the term you are looking for is "atomic resolution"? The use of restraints and constraints is quite normal for disordered regions of very good...
2725
Armel Le Bail
armellebail
Sep 14, 2011 7:12 am
... Hum, this eliminates almost all proteins, none was determined or solved, even from single crystal data, according to your criteria. It will be hard to ...
2724
L_Solovyov
Sep 14, 2011 4:01 am
... If a minimum of a cost function is found for a constrained structure model in direct space, but the unconstrained refinement is impossible, one does not...
2723
徐君
xujun16@...
Sep 13, 2011 3:01 pm
Dear Professor Armel, Thank you very much. Helpful guidance. :-) Best regards, Xu Jun ... To be a powder diffractionist is more and more difficult, especially...
2722
Armel Le Bail
armellebail
Sep 13, 2011 12:00 pm
... To be a powder diffractionist is more and more difficult, especially when the data/parameters ratio (d/p) becomes small. With d/p >20, this is generally...
2721
徐君
xujun16@...
Sep 13, 2011 7:52 am
... It is a double-edge sword:-) I got it. Thank you. Best regards, Xu Jun ... Yes, restraints are, sometimes, unavoidable, but nowadays they've become toooooo...
2720
L_Solovyov
Sep 13, 2011 7:47 am
... Yes, restraints are, sometimes, unavoidable, but nowadays they've become toooooo much popular in the XRPD structure analysis. People are inclined to see...
2719
徐君
xujun16@...
Sep 13, 2011 7:02 am
Hate can not solve problem :-D. Rather, the constraints and restraints is rather important in the medium and big molecule refinement. Waiting for your next...
2718
L_Solovyov
Sep 13, 2011 3:10 am
... Not yet... In the next version I plan including soft restraints. (while I, personally, hate restraints ;-) ...
2717
徐君
xujun16@...
Sep 12, 2011 1:10 pm
Dear Dr. Leonid, Can DDM do rigid body refinement? Thank you in advance! Best regards, Xu Jun At 2011-09-12 18:15:57,L_Solovyov <l_solovyov@...> wrote: ...
2716
L_Solovyov
Sep 12, 2011 10:15 am
Dear Colleagues! The DDM program is updated to version 1.9 at: http://sites.google.com/site/ddmsuite/ and http://l-solovyov.narod.ru/ddm.html The main changes:...
2715
Armel Le Bail
armellebail
Sep 5, 2011 1:49 pm
... That question may have different answers... If you ask to a C developper, this is obviously C. If you ask to a developer using Fortran, or Python, C++,...
2714
Riffat Siddiqui
siddiqui_riffat
Sep 5, 2011 1:30 pm
________________________________ From: Armel Le Bail <armel.le_bail@...> To: sdpd@yahoogroups.com Sent: Monday, September 5, 2011 3:46 PM Subject:...
2713
Armel Le Bail
armellebail
Sep 5, 2011 12:45 pm
... IMHO, 100% of real crystallographers should be able to develop some codes, even tiny codes. This would distinguishes them from crystallography code users. ...
2712
Riffat Siddiqui
siddiqui_riffat
Sep 5, 2011 6:59 am
________________________________ From: Armel Le Bail <xtal@...> To: sdpd@yahoogroups.com Sent: Saturday, September 3, 2011 12:21 PM Subject: Re:[sdpd] GSAS...
2711
Armel Le Bail
armellebail
Sep 3, 2011 9:21 am
... Another way (than modifying OVERLAP) is to ask quickly to the EXPO team to add the option to read a GSAS reflection file. Now that C. Giacovazzo shares the...
2710
徐君
xujun16@...
Sep 3, 2011 4:57 am
Dear colleague, one method is to use the 'overlap' software edited by Professor Armel. Best regards, Xu Jun At 2011-09-01 20:44:32,siddiqui_riffat...
2709
L_Solovyov
Sep 3, 2011 4:42 am
Dear Armel, Of course, I remember about the powbase I'm, actually, collecting high-quality XRD data from which the H-atoms might, potentially, be refinable...
2708
Armel Le Bail
armellebail
Sep 2, 2011 7:03 am
... Nope, But PowBase is still open since 1999 with 169 entries : http://sdpd.univ-lemans.fr/powbase/ Nobody added any new data inside it since its opening... ...
2707
L_Solovyov
Sep 2, 2011 4:47 am
Dear Colleagues, Does anybody know the current location of www.powderdata.info? I can't reach the link Best regards, Leonid ...
2706
siddiqui_riffat
Sep 1, 2011 12:44 pm
Dear All, does anybody know simple recipe how to convert (HKL, mult, sth/lam, 100*2TH, FWHM, FoSq, sig, Fobs, obs , phase) output of REFLIST subroutine (GSAS)...
2705
Armel Le Bail
armellebail
Aug 30, 2011 8:16 am
... Researchers are in the moon, this is proverbial. Less funny are those emails from old subscribers silent during months or years and suddenly sending...
2704
Xiaodong Wang
iangie126
Aug 30, 2011 6:32 am
After Google translate, I finally find this is a private email………… Yours Sincerely ... Xiaodong (Tony) Wang Department of Imaging and Applied Physics ...
2703
benyahia hamdi
benyahia_hamdi
Aug 30, 2011 5:18 am
Salut mon cher Karim, comment vas tu? cela fait un bon moment qu on ne sait pas contacte. j espre que tout va bien de ton cote. Ici, a Osaka, tout va bien. j...
2695
Xiaodong Wang
iangie126
Aug 23, 2011 4:57 pm
Dear SD friends, I have read Prof. Le Bail's web pages about works done on variable divergence slit. The intensity correction Sin is easy to understand. ...
2694
Armel Le Bail
armellebail
Aug 22, 2011 12:07 pm
... Nice and instructive paper. However, among the five main occasions where independent information from d-DFT can be very useful, the third (to determine the...
2693
Jacco
jaccovandest...
Aug 19, 2011 3:34 pm
... Strength of crystal structures refined from powder diffraction data: - unit-cell parameters. It is relatively routine to obtain extremely accurate...
2692
armellebail
Aug 15, 2011 10:21 am
Hi, Continuing on this optimization story with considerations probably due to the high temperatures during August. Discussing recently with an expert in...
