I'd just use a decent shell scripting language (like zsh) in conjunction with a
unix tool like awk. But the gnuplot option sounds ideal.
Bill
William G. Scott
Professor
Department of Chemistry and Biochemistry
and The Center for the Molecular Biology of RNA
228 Sinsheimer Laboratories
In case it helps… After you've done unrestrained refinement, you can use
prosmart to generate external self-restraints to the current conformation
(using the -self_restrain keyword). This is flexible - you can specify residue
ranges, and it works for protein, ligand, DNA/RNA, waters, etc. These
It is possible to force Pointless to select a particular solution,
using the Find or match Laue group option in CCP4i. The default
option here is Determine Laue group but if you select the Choose a
previous solution checkbox you can specify the solution you want
Pointless to select, by
-BEGIN PGP SIGNED MESSAGE-
Hash: SHA1
Dear Yuri,
at 1.18A resolution you can also refine using shelxl. It's basically
your choice on a per-atom-basis what properties you wish to restrain
and which to leave unrestrained.
With L.S. refinement and given enough RAM it can print esds of your
Hi Yuri,
If you have access to mogul you can get an understanding of what your geometry
should be based on the small molecule database. Of course not everything is
well represented so if your ligand is unusual this will flag up in lower
statistical significance.
Mogul will allow you to
After this religious debate concludes, I propose we return to the old standby -
vi versus emacs.
-Original Message-
From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of Tim Gruene
Sent: Thursday, September 13, 2012 5:25 AM
To: CCP4BB@JISCMAIL.AC.UK
Subject: Re: [ccp4bb]
CCP4,
I will be doing some MBP fusion purification in the near future and I was
wondering if anyone knew what the most cost effective MBP trapping resin to
use. So, far I have seen the following two products, are there any others
I should consider?
GE* Healthcare MBPTrap HP ColumnsNew England
Dear Colleagues,
Please find attached announcement about a postdoc position at the UVHCI,
Grenoble.Could You please communicate to anybody who might be interested?
Thanks in advance!
Best regards,
Patricia
*Patricia Renesto, PhD
UVHCI UMI 3265 CNRS-UJF-EMBL
6, rue Jules Horowitz
38042
On Sep 13, 2012, at 3:24 AM, Tim Gruene wrote:
I have the impression that
python programmers spend a lot of effort in trying to convince others
that python is a good choice. Why bother rather than let people make
their own decision?
Someone asked.
Plus, python programmers put no more
Like most computer users and many scientists I don't write scripts to
organize or analyse my data unless I get desperate. I've used both Python
and Perl a few years ago, but it would take quite a lot of time and effort
and staring at on-line tutorials to get back into either of them right now.
In my opinion, the Python equivalent of your pseudo-code is fairly close to
how you would write the instructions logically. But then maybe not everyone
thinks in the same way that I do :-)
for x in range(1, 10):
if age_of_person(x) 50:
print name_of_person(x), is an old man (or woman)
Of
On Sep 13, 2012, at 11:02 AM, Patrick Shaw Stewart wrote:
Like most computer users and many scientists I don't write scripts to
organize or analyse my data unless I get desperate. I've used both Python
and Perl a few years ago, but it would take quite a lot of time and effort
and staring
It turns out that the syntax and semantics of all reasonable programming
languages are very similar, or fall into only a few classes (e.g. C-like,
S-expressions, etc.), so once you are fluent in one from a class, it's
easy to pick up the others. This can't be said of natural languages, which
Dear Colleagues,
I am trying to repeat a series termination effect calculation displayed as
figure 2 in a publihsed paper
(http://www.ncbi.nlm.nih.gov/pubmed/12215645). Formula
(1) was used to implement this calculation. Since f(s) is not defined in
detail in this paper, I used formula and
Hi,
pointers listed here may be of help:
1) CCP4 Newsletterhttp://www.ccp4.ac.uk/newsletters/newsletter42/content.html
On the Fourier series truncation peaks at subatomic resolution
Anne Bochow, Alexandre Urzhumtsev
2) https://www.phenix-online.org/presentations/latest/pavel_maps.pdf
3)
Another option that could be cheap or free (if your university offers
license deals, as mine does) is SPSS. It has a lot of the quick and dirty
spreadsheet functionality of Excel, is much faster than Excel with large
tables, has lots of good analysis tools, has its own scripting language,
and is
I second Tim Gruene's suggestion of SHELXL; it's perfect for this.
However, there is a steep learning curve, so I strongly urge you to
pay close attention to the SHELXL (and SHELXPRO) manuals.
On Wed, Sep 12, 2012 at 11:44 AM, Yuri Pompeu yuri.pom...@ufl.edu wrote:
Hi everyone,
I am trying to
On Sep 12, 2012, at 2:28 PM, Ethan Merritt wrote:
Why are you dis-ing python? Seems everybody loves it...
I'm sure you can google for many reasons I hate Python lists.
Mine would start
1) sensitive to white space == fail
2) dynamic typing makes it nearly impossible to verify program
18 matches
Mail list logo
