RE: structure solution terminology

960             Fax: (631)344-5815 Web page: https://sites.google.com/a/stonybrook.edu/pgk/home -Original Message- From: rietveld_l-requ...@ill.fr [mailto:rietveld_l-requ...@ill.fr] On Behalf Of A. van der Lee Sent: Thursday, December 17, 2015 10:58 AM To: rietveld_l@ill.fr Subject: Re:

Re: structure solution terminology

** " Je ne te parlerai que cristaux" L. Pasteur (1850) http://ukcatalogue.oup.com/product/9780198744306.do -Original Message- From: Radovan Cerny [mailto:radovan.ce...@unige.ch] Sent: 17 December 2015 11:03 To: Mike Glazer ; Lubomir Smrcok ; Leonid Solovyo

RE: structure solution terminology

cember 2015 11:03 To: Mike Glazer ; Lubomir Smrcok ; Leonid Solovyov Cc: rietveld_l@ill.fr Subject: RE: structure solution terminology RMC covers only a part of the "Direct space methods", not for example methods using evolution algorithms. Radovan Cerny Laboratoire de Cristallographie

Re: structure solution terminology

** " Je ne te parlerai que cristaux" L. Pasteur (1850) http://ukcatalogue.oup.com/product/9780198744306.do -Original Message- From: Radovan Cerny [mailto:radovan.ce...@unige.ch] Sent: 17 December 2015 11:03 To: Mike Glazer ; Lubomir Smrcok ; Leoni

Re: structure solution terminology

> > Brute force is a nicer way of putting it than blind luck :-) Does "Tour de force" work in American ? I have had that get by US reviewers, though they otherwise correct my English :-) Alan. __ * Dr Alan Hewat, NeutronOptics, Grenoble, FRANCE * +

RE: structure solution terminology

ursday, 17 December, 2015 7:24 AM To: rietveld_l@ill.fr Subject: Re: structure solution terminology I agree with Yaroslav Filinchuk's thoughts: "However, the "structure solution in direct space" does not attempt to work in the reciprocal space - all the manipulations are d

Re: structure solution terminology

/9780198744306.do -Original Message- From: Radovan Cerny [mailto:radovan.ce...@unige.ch] Sent: 17 December 2015 11:03 To: Mike Glazer ; Lubomir Smrcok ; Leonid Solovyov Cc: rietveld_l@ill.fr Subject: RE: structure solution terminology RMC covers only a part of the "Direct space met

RE: structure solution terminology

roduct/9780198744306.do -Original Message- From: Radovan Cerny [mailto:radovan.ce...@unige.ch] Sent: 17 December 2015 11:03 To: Mike Glazer ; Lubomir Smrcok ; Leonid Solovyov Cc: rietveld_l@ill.fr Subject: RE: structure solution terminology RMC covers only a part of the "Direc

RE: structure solution terminology

voyé : jeudi 17 décembre 2015 11:49 À : Lubomir Smrcok; Leonid Solovyov Cc : rietveld_l@ill.fr Objet : RE: structure solution terminology This all sounds like Reverse MonteCarlo (RMC) modelling. We have used this with PDF analysis. Mike Glazer +

RE: structure solution terminology

This all sounds like Reverse MonteCarlo (RMC) modelling. We have used this with PDF analysis. Mike Glazer ++ Please do NOT attach files to the whole list Send commands to eg: HELP as the subject with no body text The Rietveld_L list a

RE: structure solution terminology

jeudi 17 décembre 2015 09:28 À : rietveld_l@ill.fr Objet : Re: structure solution terminology On 16/12/2015 23:05, Lubomir Smrcok wrote: > shuffles atoms or molecules around > a cell and compares experimental and calculated patterns ? It could be > well used also for single crystal data,

Re: structure solution terminology

Dear Lubomir, I' afraid that I might not get exactly what you mean. Are you talking about something you actually use or are you looking for a term on a method that exists somewhere "out there" and that you would like to use potentially? Assuming the latter, the closest I could think of is no

Re: structure solution terminology

Perfect ! But fancy a sentence in your future paper : Crystal structure was solved by other method. lubo On Thu, 17 Dec 2015, A. van der Lee wrote: According to the IUCr it should be named 'other'. See here: cif tag 'atom_sites_solution_primary'

Re: structure solution terminology

On 16/12/2015 23:05, Lubomir Smrcok wrote: shuffles atoms or molecules around a cell and compares experimental and calculated patterns ? It could be well used also for single crystal data, I know, but it is not routinely done (yet ?). In protein crystallography one says "molecular replacement"

Re: structure solution terminology

According to the IUCr it should be named 'other'. See here: cif tag 'atom_sites_solution_primary' best wishes, Arie On Thu, 17 Dec 2015, Leonid Solovyov wrote: What's the right nickname for the m

Re: structure solution terminology

OK, But I am sure that any deciphering is a systematic rather than a random process. I can however agree that when such a systematic process is fueled by drinks, some random mental leaps might play a role. This fact, unfortunately, does not help in solving this terminology problem - at least no

Re: structure solution terminology

>What's the right nickname for the method of structure solution from powders In Russian we use an equivalent to 'structure decipher'. Sometimes, however, this is really 'structure solution' when we apply vodka in the process ;) *** Leonid A. So

RE: structure solution terminology

To: yaroslav.filinc...@uclouvain.be; uachs...@savba.sk Cc: rietveld_l@ill.fr Subject: RE: structure solution terminology Hhmmm. A method which uses a model to calculate a diffraction pattern which is compared with observed data and the difference minimised by refining some parameters. Then restarting the

Re: structure solution terminology

w.chem.umd.edu/crystallography -Original Message- From: rietveld_l-requ...@ill.fr [mailto:rietveld_l-requ...@ill.fr] On Behalf Of ian.mad...@csiro.au Sent: Wednesday, December 16, 2015 6:29 PM To: yaroslav.filinc...@uclouvain.be; uachs...@savba.sk Cc: rietveld_l@ill.fr Subject: RE: structure solutio

RE: structure solution terminology

.edu/crystallography -Original Message- From: rietveld_l-requ...@ill.fr [mailto:rietveld_l-requ...@ill.fr] On Behalf Of ian.mad...@csiro.au Sent: Wednesday, December 16, 2015 6:29 PM To: yaroslav.filinc...@uclouvain.be; uachs...@savba.sk Cc: rietveld_l@ill.fr Subject: RE: structure solution terminol

RE: structure solution terminology

rietveld_l-requ...@ill.fr] on behalf of Yaroslav Filinchuk UCL [yaroslav.filinc...@uclouvain.be] Sent: Thursday, December 17, 2015 9:17 AM To: Lubomir Smrcok Cc: rietveld_l@ill.fr Subject: Re: structure solution terminology Hi Lubo, if we speak of diffraction, we have a Fourier transformation, so

Re: structure solution terminology

Hi Lubo, if we speak of diffraction, we have a Fourier transformation, so we are not 100% in the direct space with any structure solution method. However, the "structure solution in direct space" does not attempt to work in the reciprocal space - all the manipulations are done in the direct space