In the series of almost useless small free software :
DBWBAC
http://pcb4122.univ-lemans.fr/ftp/dbwbac.zip
The purpose is to calculate the background corresponding
to the DBW or FULLPROF 6th order polynomial.
This may be useful if you consider that the background
i
Hi!
In GSAS or FULLPROF
if one wants to refine occupany of two atoms occupying the same site ,
use the codes 1 -1 for example(constraint number and negative of that).
What I am interested, is to know how to use the codes
if I have more than two atoms in the same site (either in GSAS or FULLPRO
Dear kasthuri
Please read the following and recent discussion.
Good luck
Jaap
On Thu, 14 Jan 1999, Jean-Marc Joubert wrote:
>
>
> >> Could any of you point me to the good document about the method of applying
> >> constraints in GSAS?
> >> I am trying to figure out some complex catio
Dear All,
I am trying to do quantitative analysis using GSAS. I have to analyze some
mixtures with a known fraction of one phase. How can I constrain in GSAS one
phase fraction (weight %) to a given value, in the meantime allowing the
remaining phase fractions to vary?
I have unsuccessfully been
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Natale,
As far as I know, there is no way to constrain just one phase. As you've
found, if you do, the remaining scaling factors refine to their "correct"
values relative to the fixed scaling factor. Are you sure of the known wt.
%, i.e. is there any amorphous material present?
Ryan S. Winburn
Dear All,
I have a problem with the structural data for Ranitidine Hydrochloride
(C13H23N4O3S-Cl), a pharmaceutical drug material. It is well known that it
appears in two polymorphous: Form 1 and Form 2. Only the former one has
therapeutic features. The only sructural data that I found in Cambrid
Srebri wrote:
>I am afraid that it will be quite difficult to
>solve the structure of Form 1 from X-ray powder data only, but if I have not
>any other choice, I can try. Any advise?
If it is not more complex than the tetracycline hydrochloride,
sample 2 of the SDPD Round Robin, you have a chance
Dear All,
When setting up refinement models in GSAS the program menu gives the
option of reading atoms into GSAS by non-GSAS file. Could anybody
kindly tell me how to setup this file (format etc.)? I need to refine a
structure with scores of atoms in the asymmetric unit and inputting them
one by
Dear Tao (and anyone else interested),
The "non-GSAS" file need only be a fixed format ascii file with atom
records somewhere in a block within the file. GSAS will enquire (in great
detail) about every single item (atom name, x, y, z etc.) that it might
possibly find or want from this file. This c
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