Hi,
The 10 seconds for the NOE seems a little excessive (unless this is an
IDP or very small protein). Have you quantified the time required for
recovery? As for the peak picking and fitting, my experience is that
with the proper temperature control and calibration, then the
following routine
Hi Venkat,
This is clearly a wxPython issue, as you can run relax in the
prompt/script modes but not GUI mode. I remember you have previously
had wxPython issues:
http://thread.gmane.org/gmane.science.nmr.relax.user/1247
Have you changed anything since then? The version appears to be
Hi,
As you are working with complexes, then maybe an issue is that a
single diffusion tensor is not an adequate representation of the
system, resulting in the model m0 appearing more than it should. This
might be the case if the complex is not tight and you have a mixture
of complex and free
Hi,
Neighbouring regions have a lot of m0 (in 62 of ~220 assigned residues
minus 28 unresolved) and in the ellipsoidal diffusion model there is also a
lot of strange Rex = 0. terms, the other models show Rex of around
10^-18 (=nearly zero). Convergence is reached in 20-30 rounds for
Hi Nav,
Welcome to the relax mailing lists! Please see below:
The situation:
I have experimental data for R1, R2 and NOE at two fields (600 MHz and 800
MHz) on a large protein kinase. As expected, i do not have data for all the
residues in the protein sequence. on searching through Web, i
Hi everyone,
I have recently noticed that many of you subscribed to this
relax-users mailing list are not on the relax-announce list. If you
are currently using relax, I would highly recommend that you sign up
to receive messages each time a new version of relax is released.
There may be
Hi James,
Welcome to the relax mailing lists! The problem you have encountered
has been seen before by Kozo Keisho, see one of the following archived
messages:
http://thread.gmane.org/gmane.science.nmr.relax.user/1347
http://marc.info/?l=relax-usersm=135392228426235w=2
Hi,
Sorry about the late response, I've been incredibly busy lately.
Please see below for some comments:
Rex of around 10^-18 (=nearly zero)
sigma_ex = Rex / omega**2
I extract Rex with the following command, I guess this is then the already
field-corrected value?
value.write( param =
Hi Angelo,
Welcome to the relax mailing lists! The problem you are seeing is a
clear bug. Would you be able to submit a bug report using the link
https://gna.org/bugs/?func=additemgroup=relax ? Thanks. Although
bug #12408 (https://gna.org/bugs/?12408) appears to be similar, this
is only
spherical and
the inertia tensors are 1: 0.8: 0.7
Any ideas?
many thanks,
Angelo
On 13 Mar 2013, at 13:07, Edward d'Auvergne wrote:
Hi Angelo,
Welcome to the relax mailing lists! The problem you are seeing is a
clear bug. Would you be able to submit a bug report using the link
https
in which you can find out
about new relax releases:
http://article.gmane.org/gmane.science.nmr.relax.user/1413
Regards,
Edward
On 13 March 2013 18:15, Edward d'Auvergne edw...@nmr-relax.com wrote:
Hi,
Have you tried Sebastien Morin's consistency testing analysis which is
in relax (http://www.nmr
Hi Manish,
Just in case you are not subscribed to the mailing list and have
missed the message I sent to Angelo, I'll send it again here:
I'm not sure if you have seen this as you may not be subscribed to the
relax-announce mailing list
(https://mail.gna.org/listinfo/relax-announce), but a new
. I think
that would be a neat way to get properly all information.
2013/3/18 Edward d'Auvergne edw...@nmr-relax.com
Hi Martin and Angelo,
You have probably now seen that I have just released relax 2.2.4
(http://article.gmane.org/gmane.science.nmr.relax.user/1413) - I would
recommend you
-analysis of the
auto_analysis.dauvergne_protocol module (this is the analysis in
Michael Bieri's relax GUI).
Cheers,
Edward
On 20 March 2013 09:55, Edward d'Auvergne edw...@nmr-relax.com wrote:
Hi,
The comment at the top of the file is now implemented
(http://article.gmane.org
Hi Chris,
Welcome to the relax mailing lists! I would guess that the problem
you are seeing is probably more related to the MPI installation and
configuration on your cluster. It may also relate to the mpi4py
site-package you have installed for Python. Could you copy and paste
the output of
Hi Angelo,
I just ran the following commands using the wget program to download
the files you are having problems with:
$ wget http://download.gna.org/relax/relax-2.2.5.GNU-Linux.x86_64.tar.bz2
--2013-03-29 08:22:05--
http://download.gna.org/relax/relax-2.2.5.GNU-Linux.x86_64.tar.bz2
Resolving
Hi Troels,
Welcome to the relax mailing lists. For now the answer to your
question is, unfortunately, no - relax does not officially support
relaxation dispersion. The analysis you are running is simple two
parameter exponential curve-fitting
.
Best,
Nav
On Tue, Apr 30, 2013 at 4:32 PM, Edward d'Auvergne edw...@nmr-relax.com
wrote:
Hi Nav,
Martin is spot on here. The temperature control and temperature
calibration has been a topic much discussed on the relax mailing
lists. For example, here are some threads where you can find
Hi,
Its great that you have an interest and know Python - you are in a
perfect position to join as a relax developer! See below for more
responses:
Thank you for your generous email, which helped a-lot.
You're welcome!
I am happy to see the active development, and I would be more than
Hi Troels,
In the future, for such questions I would recommend asking on the
relax development mailing list (relax-devel att gna.org). The answer
is complicated as SCons has problems with multiple Python
installations. You have to have scons installed for the Python
version you are targeting
Hi,
For such questions, it may be better to ask on the relax-users mailing
list as the answer might be useful for other users. You can see what
is happening with Sparky peak list files in the relax module
lib.software.sparky. If you specifically look at the
read_list_intensity() function, you
I have to admit, the error message should be made more informative!
However that error statement (line 668 of lib/io.py) cannot be reached
without relax giving many warnings. The only possibility of reaching
the error without warnings is if the file is empty. Do you see
warnings which could
exists in the relax data store. Or did you see
something different? The RelaxError text you wrote about is slightly
different.
Regards,
Edward
On 4 June 2013 15:10, Edward d'Auvergne edward.dauver...@gmail.com wrote:
I have to admit, the error message should be made more informative!
However
could be found within the file.
---
Troels Emtekær Linnet
2013/6/6 Edward d'Auvergne edw...@nmr-relax.com:
Hi,
Have you had any luck finding the problem? I would guess that this
doesn't work as the protein was renamed to something different
.
Regards,
Edward
On 6 June 2013 15:26, Edward d'Auvergne edw...@nmr-relax.com wrote:
Oh, right, I see the problem. This user function currently only has
partial support for simultaneously loading all spectral data at once.
The current way to do this is to change the spectrum ID
/6/6 Edward d'Auvergne edw...@nmr-relax.com:
On a different note, if you notice anywhere in relax's execution where
the messages are not informative enough, are misleading, or where
additional messages would be useful, these can all be reported as
bugs. Anything in relax that causes confusion
such problem. With a detailed
bug report with files attached to demonstrate the issue, I can usually
have a fix for the problem within 5 minutes and a system test written
to prevent the bug from returning.
Regards,
Edward
On 6 June 2013 21:00, Edward d'Auvergne edw...@nmr-relax.com wrote:
I can see
Hi,
I'll answer below:
I performed 'cpmg fixed' a relaxation dispersion analysis, for dataset with
68 residues.
Having 22 intensity files, with 4 triple replications.
I took from 17 pm to 13 pm following day, app 20 hours.
The analysed models were: R2eff', 'No Rex','LM63','CR72'
Is 20
If you update your branch, you will now have access to the Ishima and
Torchia 1999 model (labelled as 'IT99').
Regards,
Edward
On 11 June 2013 14:55, Troels Emtekær Linnet tlin...@gmail.com wrote:
This was the relax commands for the analysis:
-
== cpmg fixed ==
That's a great trick! My knowledge of Grace is not that extensive.
You know what would be even better - if the
relax_disp.plot_disp_curves user function created this script and
dropped it into the directory with the Grace files! I've now shifted
the code into the
scripts, but no time to delete.
Best
Troels
Troels Emtekær Linnet
2013/6/13 Edward d'Auvergne edw...@nmr-relax.com
That's a great trick! My knowledge of Grace is not that extensive.
You know what would be even better - if the
relax_disp.plot_disp_curves user function created
in the mood for the Tollinger/Kay equation.
And solve the 64 bit problem in windows.
Can you guide me in the direction where I should look for the 64 bit
problem?
Best
troels
Troels Emtekær Linnet
2013/6/13 Edward d'Auvergne edw...@nmr-relax.com
Would you like to try to give this a go
the flag: -l LOGFILE.txt
???
Does the cdp class contain the information?
Best
Troels
Best
Troels
Troels Emtekær Linnet
2013/6/11 Edward d'Auvergne edw...@nmr-relax.com
Hi,
I'll answer below:
I performed 'cpmg fixed' a relaxation dispersion analysis, for dataset
with
68
of range
On Mon, Jun 24, 2013 at 2:57 PM, Edward d'Auvergne edw...@nmr-relax.com
wrote:
Hi Xi Huang,
Sorry in advance, but the following is the standard pre-composed
response to a post not sent to the relax mailing lists and not
labelled as private. If you would like to start a private
though, I
would recommend starting over.
Regards,
Edward
On 24 June 2013 22:00, Xi Huang huangxi987...@gmail.com wrote:
Thank you!
Xi From: Edward d'Auvergne
Sent: 6/24/2013 3:24 PM
To: Xi Huang
Cc: relax-users@gna.org
Subject: Re: error message of relax
Hi Xi,
The problem you see
Hi Xi,
That's great to hear. Sorry for not responding earlier, I was on holidays
in France last week. How did you solve the problem in the end? Did you
rerun everything from scratch? Or did you load each results file, set the
isotope type for all spin systems, and save the modified results
Hi,
Sorry for the late reply, I have only just returned from holidays.
Please see below for answers to your questions:
But what is the limit of one instance then?
In relax there are no limits. If you have the memory available, then
relax will use it. If you go too far, the operating system
Hi Romel,
From the logic that the prolate axially symmetric tensor and full
ellipsoid are nested models, it would normally be the case that
chi-squared value for the ellipsoid be smaller than the prolate model,
or at least close to the same. This logic is only broken if
optimisation is
Hi Lusine,
Welcome to the relax mailing lists! The problem you have encountered
is simply that for the spin systems you are looking at, that they have
no relaxation data loaded for them. I can only guess as I don't have
the information, but if you look back in the relax messages, you will
see
relax repository checkout r20477
svn://svn.gna.org/svn/relax/branches/relax_disp
Molecular dynamics by NMR data analysis
Copyright (C) 2001-2006 Edward d'Auvergne
Copyright
Hi Angelo,
There should be no problems opening an old relax save file. The
support is for all files dating back to 2005 and the early relax 1.0
days. The opening of old relax save and results files is constantly
tested in the relax test suite, so it should just work. Not only that
but it
.
Any help would be appreciated.
Many thanks,
Angelo
On 6 Aug 2013, at 18:42, Edward d'Auvergne wrote:
Hi Angelo,
There should be no problems opening an old relax save file. The
support is for all files dating back to 2005 and the early relax 1.0
days. The opening of old relax save
Hi Venkat,
I think you are the first to ever run relax on Mac OS X with Art
Palmer's Modelfree program simultaneously installed! Or at least the
first person to report this. Note that relax is operating fine. The
failure is only because relax is looking for exact values from
Modelfree4 but
at 9:31 PM, Edward d'Auvergne
edward.dauver...@gmail.com wrote:
Hi Venkat,
I think you are the first to ever run relax on Mac OS X with Art
Palmer's Modelfree program simultaneously installed! Or at least the
first person to report this. Note that relax is operating fine. The
failure
Hi Venkat,
Thank you for the information. I have to ask a few more questions
though as I unfortunately cannot get this to run on my Mac test
system. Are you using the Mac OS X gfortran from
http://r.research.att.com/tools/, MacPorts, HPC, or Fink? I am using
the one from
Hi Jing,
Welcome to the relax mailing lists! The error you see has been
reported before by Nicolas Doucet, see the email thread at:
http://thread.gmane.org/gmane.science.nmr.relax.user/1299
Unfortunately in that case the problem disappeared without the reason
being found. But I would
Hi Troels,
The -fn REV part is needed for certain acquisition modes. I copied
the script contents for one such spectrum. This option can be removed
for most 2D experiments though. Looking closely at the script I have
noticed that there are a few things wrong with it or at least not
ideal for a
Hi Troels,
For this relaxation dispersion tutorial for relax, I would suggest
including the contents of scripts such as the NMRPipe_to_Sparky.sh,
CPMG_1_sort_pseudo3D_initialize_files.sh, etc. files directly into the
relax wiki page
?
:-)
Troels Emtekær Linnet
2013/8/27 Troels Emtekær Linnet tlin...@gmail.com:
All-right.
I will de-couple scripts. :-)
For images:
http://en.wikipedia.org/wiki/Wikipedia:Picture_tutorial
Troels Emtekær Linnet
2013/8/27 Edward d'Auvergne edw...@nmr-relax.com:
Hi Troels
the program fits the
data with more specific diffusion model. Do you know if there is a way that
I can fix this problem to run the final model and have my model selected.
Thanks
Jing
2013/8/20 Edward d'Auvergne edw...@nmr-relax.com
Hi Jing,
Welcome to the relax mailing lists
Hi Jack,
Unfortunately my internet is quite slow at the moment so the upload is
still in progress. If you look at http://download.gna.org/relax/, you
will see that the Mac OS X and i686 Linux files have uploaded. But
the rest will still take ~2 hours to complete. The official
annoucements via
Hi Min-Kyu and Troels,
From the messages, I can see 4 potential issues:
1) The assignment:
568?-? 123.445 8.765 3.45E06
is ambiguous, as it could be any spin pair. It is best to assign the
atoms properly, otherwise relax cannot tell if it is a N-H pair, the
Trp NE1-HE1 pair, or something
Hi Dhanas,
The problem you are seeing is actually because of the relax warnings
starting at:
RelaxWarning: The spin '#2AT7_fmf_mol1:3@N' has been deselected
because of insufficient data.
From looking at the other messages, I am unsure as to why this is not
working. To help solve this problem
. This is the problem on Linux version also. The noe.out produces
null values.
Dhanas
DhanasOn Jan 30, 2014, at 9:02 AM, Edward d'Auvergne edw...@nmr-relax.com
wrote:
Hi Dhanas,
The problem you are seeing is actually because of the relax warnings
starting at:
RelaxWarning: The spin
Hi Ji Hun,
Welcome to the relax mailing lists! For your question, relax does support
the model-free analysis of a protein without a 3D structure. You will
however not be able to optimise the spheroidal or ellipsoidal diffusion
tensors. Therefore you have to be careful about fake internal
/gmane.science.nmr.relax.scm/19873).
You can only calculate the interatomic 15N-1H vector if you have a 3D
structure. So if you delete that line, you should be able to complete the
analysis.
Regards,
Edward
On 3 February 2014 10:13, Edward d'Auvergne edw...@nmr-relax.com wrote:
Hi Ji Hun
Hi Ivan,
Welcome to the relax mailing lists! The problem you are seeing
appears to be a genuine bug in relax caused by incomplete data input.
This is no fault of your own and relax should, in this case, be
presenting you with a window explaining which data is missing. As
this is a relax bug,
Hi Ivan,
To continue:
On another note, I wonder if it is possible to modify the nmr-relax programme
so that I can do model-free analysis with data from only one field strength?
Alternatively, do you know of any programme (that can be installed on
Windows) that can do such analysis? My
Hi,
This is a difficult question as efficiency changes with any change to
the pipe_control.mol_res_spin module, as well as the data set up and
specific questions you have. You should browse the functions in that
module to see what you have access to:
$ grep def pipe_control/mol_res_spin.py
Hi Soumya,
The issue you are seeing is often due to diffusion tensor problems.
In most such cases, the simple assumptions that the diffusion tensor
is spherical, spheroidal, or ellipsoidal does not hold. Are you
working with a single domain globular protein? Could you be
experiencing partial
Hi Stefano,
For the Mac OS X DMG distribution file, you cannot run this from the
command line. It is a real Mac app as defined by Mac Frameworks.
Therefore you should not add it to your .cshrc file. The only way a
Mac OS X app should be opened on the command line is via the 'open'
command
Hi Stefano,
It's no problem at all. For bugs, it is best to create a bug report
using the link http://gna.org/bugs/?func=additemgroup=relax. With a
bug report, all the files required to reproduce the bug can be
attached (ideally truncated to 1-2 spins). If I can reproduce the bug
with
in the
/relax/Contents/Resources/user_functions directory and tried to run in from
within relax using the menu user functions (n-z) - script
However, it does not appear to do anything.
Any hint?
Stefano
On Mar 18, 2014, at 10:04 AM, Edward d'Auvergne wrote:
# Python module imports.
from numpy
Hi Martin,
This is a difficult question to answer. From memory, linear
prediction has been mentioned in one or two of the hundreds of
model-free papers published to date. However I cannot remember which
papers these would be. And it is probably just a single line in the
back of a discussion
From: edward.dauver...@gmail.com [edward.dauver...@gmail.com] on behalf of
Edward d'Auvergne [edw...@nmr-relax.com]
Sent: 10 February 2014 16:09
To: Ivanhoe Leung
Cc: relax-users@gna.org
Subject: Re: Model-free analysis error
Hi Ivan,
To continue:
On another note, I wonder
as requested
https://gna.org/bugs/index.php?21862
Thanks
Ivan
From: edward.dauver...@gmail.com [edward.dauver...@gmail.com] on behalf of
Edward d'Auvergne [edw...@nmr-relax.com]
Sent: 25 March 2014 14:43
To: Ivanhoe Leung
Cc: relax-users@gna.org
Hi,
The following is a copy of my post to the NESSY mailing list at
https://mail.gna.org/public/nessy-users/2014-03/msg1.html. This
replicated here on the relax-users mailing list to be used as a
permanent relax reference (parts of it might be copied into the relax
wiki or manual in the
% completion
Thanks
Ivan
From: edward.dauver...@gmail.com [edward.dauver...@gmail.com] on behalf of
Edward d'Auvergne [edw...@nmr-relax.com]
Sent: 25 March 2014 18:03
To: Ivanhoe Leung
Cc: relax-users@gna.org
Subject: Re: Model-free analysis error
Dear Vineet,
The problem you are seeing is a simple bug - Dpar is simply being
displayed twice. Could you please create a bug report for this?
Simply fill out the details at
https://gna.org/bugs/?func=additemgroup=relax. I will then fix the
problem and the solution will be available with the
these archives - they are read only.
Cheers,
Edward
On 14 May 2014 18:38, Edward d'Auvergne edw...@nmr-relax.com wrote:
Hi Vineet,
Your mail software is still revealing my private email address to a
public mailing list! Please try changing your settings and responding
just to me, to check
Hi Vineet,
For the bug report, it would be great if you could create a truncated
data set and attach it to the report. If you could truncate the PDB
files to 2-3 residues, and the relaxation data files to those same 2-3
residues, testing that the problem is still there, I'll then be able
to
Hi Stefano,
It will be interesting to see the results in your final publication.
Especially considering that the relaxation data you observe is the
average of two states experiencing different global tumbling (the two
vectors intersect different parts of a single Brownian diffusion
tensor), but
Hi Stefano,
It will be interesting to see the results in your final publication.
well, same for us of course. However, this is the first time I approach this
problem, so I welcome any advice.
Especially considering that the relaxation data you observe is the
average of two states
Hi Stefano,
Please see below:
thinking about it, and considering that we erroneously run Relax using the
full PDB for the homodimer but provided only the T1, T2 and NOE data for one
monomer, as output of Dynamics Center, could you tell us how to modify the
.txt files from Dynamics Center
. Anyway, maybe you should ask people in front of their posters
at conferences to get a better overview of what the field does.
Regards,
Edward
Best,
Peixiang
On 05/19/2014 05:49 PM, Edward d'Auvergne wrote:
Hi Peixiang,
Welcome to the relax mailing lists! The relaxation dispersion
http://www.nmr-relax.com/manual/do_dispersion_features_yet_be_implemented.html
Cheers,
Edward
On 11 June 2014 10:07, Edward d'Auvergne edw...@nmr-relax.com wrote:
Hi Peixiang,
Please see below:
Congratulations about the new version of 3.2.2, I tried, it works well :)
Cheers. If you
Hi Stefano,
For what has happened here, you need to open up your log file. Did
you use relax with the --log or --tee command line options to capture
the messages? If you go to the start of the messages, you will very
likely find RelaxWarnings which say something like deselecting the
spin due to
Hi Ravi,
Which version of relax are you using and which operating system are
you running it on? Are you using the newest 3.2.2 version? Could you
run 'relax -i' or, in the GUI, select the 'Tools-System information'
menu item and the copy and paste the output into the body of a new
email? Note
Hi Mengjun,
Sorry for not getting back to you earlier. The papers you mention are:
Oscar Millet and Anthony Mittermaier and David Baker and Lewis E.
Kay (2003) The Effects of Mutations on Motions of Side-chains in
Protein L Studied by 2H NMR Dynamics and Scalar Couplings. Journal of
Hi Troels,
For reference for the relax users reading this, the abbreviations
Troels used for the relaxation dispersion models can be decoded using
the relax wiki page
http://wiki.nmr-relax.com/Category:Relaxation_dispersion.
Just a little heads-up.
Within a week or two, we should be able to
, Edward d'Auvergne edw...@nmr-relax.com wrote:
Hi Ravi,
I'm having difficulty replicating the issue. Would you be able to
create a bug report using the link
https://gna.org/bugs/?func=additemgroup=relax ? Cheers! The more
information you include the better. For example the minimal steps
speed
(https://en.wikipedia.org/wiki/Automatically_Tuned_Linear_Algebra_Software).
On 27 June 2014 12:01, Edward d'Auvergne edw...@nmr-relax.com wrote:
Hi Troels,
For reference for the relax users reading this, the abbreviations
Troels used for the relaxation dispersion models can be decoded
.
regards
ravi
On Mon, Jun 30, 2014 at 12:54 AM, Edward d'Auvergne edw...@nmr-relax.com
wrote:
Hi Ravi,
I think I have found what might be causing the problem. But I'll wait
until you have submitted a bug report before making any fixes and
releasing a new version of relax, just to be sure
need to wait for the newer version. When are you going to release
that.
regards
ravi
On Wed, Jul 2, 2014 at 12:29 AM, Edward d'Auvergne edw...@nmr-relax.com
wrote:
Hi,
For reference, the bug report is at
https://gna.org/bugs/index.php?22257. I have now fixed the problem
Hi Ryan,
Welcome to the relax mailing lists! I hope that the links Troels
posted were of help. I am now back from holidays, hence the late
reply. The problem you have, of not having a PDB file or 3D structure
has been encountered before. For example searching the relax users
mailing list
Hi Atul,
I have just returned from holidays, hence my late reply. However
Troels' reply should have fully addressed your questions and issues.
Is the analysis now working for you? Note that the spin-lock
amplitude Omega_1 is the spin-lock field strength or nu_1, as you have
supplied (converted
From: edward.dauver...@gmail.com [edward.dauver...@gmail.com] on behalf of
Edward d'Auvergne [edw...@nmr-relax.com]
Sent: 18 August 2014 08:39
To: Troels Emtekær Linnet
Cc: Olena Dobrovolska; Stefano Luciano Ciurli; relax-users@gna.org
Subject: Re: dimer
Hi Olena,
I hope you have
Hi Atul,
Continuing from Troels' post at
http://thread.gmane.org/gmane.science.nmr.relax.user/1718/focus=1732,
this time with the ppm units:
On 21 August 2014 12:00, Troels Emtekær Linnet tlin...@nmr-relax.com wrote:
Dear Atul.
[snip]
# Set the relaxation dispersion experiment type.
Hi Atul,
Again continuing from Troels' post at
http://thread.gmane.org/gmane.science.nmr.relax.user/1718/focus=1732.
Well, actually, as Troels fully covered all of you questions in more
detail than I could have provided, I don't have anything to add. If
you have other questions, please don't
attached all sample data, script and results for your review. Please
see the last few lines in the log file for the error message.
Thanks,
Atul
On Fri, Aug 22, 2014 at 3:02 AM, Edward d'Auvergne edw...@nmr-relax.com
wrote:
Hi Atul,
Again continuing from Troels' post at
http
Hi,
Could you describe a situation that covers this? What do you mean by
the Monte Carlo simulation data key? In the data pipe and spin
containers, the Monte Carlo simulation optimisation results are
usually stored in the *_sim data structures as lists, and the errors
from the simulations in
my_dic[spin_id][est_key][param_key]['i0'] = i0
my_dic[spin_id][est_key][param_key]['i0_err'] = i0_err
2014-08-28 11:20 GMT+02:00 Edward d'Auvergne edw...@nmr-relax.com:
Hi,
Could you describe a situation that covers this? What do you mean by
the Monte Carlo simulation data key
by NMR data analysis
Copyright (C) 2001-2006 Edward d'Auvergne
Copyright (C) 2006-2014 the relax development team
This is free software which you are welcome to modify and redistribute under
the conditions of the
GNU General Public License
something?
Cheers,
Chung-ke
On Sep 9, 2014, at 8:56 PM, Edward d'Auvergne edw...@nmr-relax.com wrote:
Hi Chung-ke,
The only way to find out about new relax releases is the
relax-announce mailing list
(http://news.gmane.org/gmane.science.nmr.relax.announce). Some relax
users were signed
Hi Troels,
Currently you can only choose one technique or the other. You will
see this in the algorithm for choosing between the different
techniques in the pipe_control.spectrum.error_analysis() function
(http://www.nmr-relax.com/api/3.3/pipe_control.spectrum-pysrc.html#error_analysis).
Dear Arun,
Welcome to the relax mailing lists. The unzipping to the C:\program
files problem you see is not relax specific. This can sometimes
happen due to Windows security settings. A quick internet search will
show innumerable instances of Windows users with the same issue.
As for the GUI,
Dear Srinivasa,
If you search the BMRB database, there is a lot of published
relaxation data (and model-free results) deposited there. This type
of data is not distributed with relax, as the BMRB is the correct
place to deposit data, and the relax bmrb.read user function will read
all the data
) 2001-2006 Edward d'Auvergne
Copyright (C) 2006-2014 the relax development team
This is free software which you are welcome to modify and redistribute
under the conditions of the
GNU General Public License (GPL). This program, including all modules, is
licensed under
).
Regards,
Edward
On 14 November 2014 10:19, Edward d'Auvergne edw...@nmr-relax.com wrote:
Hi Mark,
Welcome to the relax mailing lists! The problem you see could be due
to a number of factors. Firstly, could you check if you have the
compiled file present on your system:
$ ls -alh /usr/local
and python-mpi4py installed
(http://www.nmr-relax.com/manual/The_multi_processor_framework.html),
you can run relax with 7 slaves by typing:
$ mpirun -n 8 relax --multi='mpi4py' --gui --tee my.log
Regards,
Edward
On 18 November 2014 12:27, Edward d'Auvergne edw...@nmr-relax.com wrote:
Hi Troels
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