Dear Ian,
maybe you should switch from Fortran to C++. Then you would not be forced to
make nature follow the semantics of your programming language but can adjust
your code to the problem you are tackling.
The question you post would nicely fit into a first year's course on C++ (and of
course can
Hello Jackie Vitali,
What happens if you model the tartaric acid as if it were not on a symmetry axis
and then let phenix deal with the symmetry? I once had a water of which refmac
stubbornly lowered the occupancy to 0.5 even though i kept on bringing it back
to 1.0 until I realised that it was on
Hi Tim,
I'm all for automation and 'smart' software but it should not be a substitute
for common sense. In the case of occupancies, not all software seems to be
smart. There are about 1100 structures in the PDB that have problems with wrong
occupancies at special positions and a good part of th
Hi,
If I may add to that (straight from Garib's mouth) an option that I have not
been aware of: adding external keywords (it's in the gui as I discovered. I
have not tried it yet).
Adding external keywords: Please have a look the presentation:
http://www.ysbl.york.ac.uk/refmac/Presentations/Re
Dear All,
How to add water molecules in the structure (PDB) after all the refinements..??
Thank You,
Hussey.
I am not sure that I understand your question perfectly... You can add/remove
waters "automatically" during refinement using the proper options. After
refinement, then
you can also (i.e. you should also) take the output mtz file and use a graphics
program (with PDB and MTW file) for modelling (i
> The wave function doesn't collapse to a single outcome
> until the detector measures something
Reference:
Tronrud D, Entanglement-phasing in Quantumcryptocrystallography,
Nature epub, doi:0101010.
Can't find your reference unless you are referring to this one:
JOURNAL OF MODERN OPTICS, 1994, VOL .41, NO .12, 2413-2423
In case I'm wrong, could you post the direct link for download of Dale's paper ?
Thanks,
Jürgen
-
Jürgen Bosch
Johns Hopkins Bloomberg School of Public Health
Department of
Phenix can refine a tartaric acid on the twofold if you set the occupancy to
0.5 AND set the custom-nonbonded-symmetry-exclusion selection to the tartaric
acid. It's a new feature.
Nick
Sent from my iPhone
Nicholas K. Sauter
(510)847-1592 cell
(510)486-5713 desk
On Oct 16, 2010, at 1:25 AM, T
Hi Tim
As I indicated previously, the Fortran code was only meant to define
my statement of the problem so that there can be absolutely no
ambiguity as to the question: the answer to the problem (if it exists)
has nothing whatsoever to do with the programming language used and I
don't see how it c
On Oct 16, 2010, at 12:32 PM, Ian Tickle wrote:
I have not yet come across a purely algebraic problem which possesses
semantics that couldn't be expressed in Fortran. That doesn't mean
there aren't any,
If it can't be expressed in FORTRAN, it probably can't be solved in
any other language e
On Oct 16, 2010, at 3:32 PM, Ian Tickle wrote:
> Hi Tim
>
> As I indicated previously, the Fortran code was only meant to define
> my statement of the problem so that there can be absolutely no
> ambiguity as to the question: the answer to the problem (if it exists)
> has nothing whatsoever to do
Tim,
PS perhaps you should ask George Sheldrick whether he has ever found
himself constrained as to the algorithms he is able to program by the
semantics of Fortran.
I suspect his answer will be the same as mine!
Cheers
-- Ian
On Sat, Oct 16, 2010 at 8:50 AM, Tim Gruene wrote:
> Dear Ian,
>
>
It is nice to see that another old SHELX feature has now found its way
into Phenix-refine:
'PART -N' = 'custom-nonbonded-symmetry-exclusion selection' ?!
PART -N is indeed rather useful for the refinement of (solvent) molecules
disordered about special positions, for example it allows hydrogens
Am 20:59, schrieb James Holton:
...
The loss of the 1/r^2 term arises because diffraction from a crystal is
"compressed" into very sharp peaks. That is, as the crystal gets larger,
the interference fringes (spots) get smaller, but the total number of
scattered photons must remain constant. The p
Hi all,
The data is 2.2A, p41212, unit cell has c axis twice longer
than a or b. Data processed by HKL2000, the diffraction pattern shows
Strong-weak-weak in C direction, indicating translational
pseudo-symmetry.
Xtriage analysis confirmed the pseudo-symmetry (large Patterson off-origin
pe
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