Hi simmol users, I have encountered an problem when defining a csa on proline C'. if I add amide protons there is no problem, however, if I directly use a pdb...
Hi, simmol uses the amide proton to define the peptide plane coordinate system, so in order to use the built-in coordinate system you need to use the...
Dear all I am trying to simulate Na2SO4 23Na MQMAS NMR spectra, but I don't know why I don't get correct spectra. Could sombody please check my file and point...
Hi guys, I'm a relatively new SIMPSON user. I've managed to figure quite a bit out on my own, with much struggling, but there is something I cannot seem to...
Dear all, I'm trying to simulate stmas experiments with simpson 1.1.2 (linux) but I run into synchronisation problems. I tracked the problem down to the use of...
Hi Stevie Instead of using computer power on optimizing parameters for the D2O peak, I would either only fit the region of the spectrum not influenced by this...
Thanks for clearing that up. Are there any plans to introduce more interactions/physical properties in future versions of SIMPSON? Perhaps the inclusion of...
We are working on relaxation, but that is a long term project that requires substantial rewriting of simpson, so I can't tell you when this will be available. ...
Hi, I was wondering as to what the two columns are in the .fid output file. I know that the first column is the real signal in the time domain and the last...
I want to simulate the 2nd order quadrupolar effect. I found out that when I only use 1st order quadrupolar interaction, the results keep more or less...
As a rule of thumb you should use the same number of gamma angles as the number of spinning sidebands, you observe in the spectrum. And when you simulate the...
just to add to the discussion i tried to simulate a deuterium spectrum under the n=0 R2 condition for dipolar coupled deuterons in a CD3 group. simulation...
Hi everyone, I read Thomas Vosegaard's post in March about how to get SIMPSON running in parallel on UNIX computers and now I'm curious: how difficult would it...
Hi everybody, Recently I want to use the 'mncontour'to plot the contour of csa and eta. But I always got the error message 'invalid parameters'. Any help will...
Dear SIMPSON users I am happy to announce the release of SIMPSON version 2.0. As you see this is a major release now introducing the optimal control...
Hi all, I tried to simulate a D-F REDOR-type curve between a single deuteron and a single fluorine atom. To better refocus the quadrupolar interaction, I used...
Hi folks, I am trying to simulate a static spectrum which combines the second-order quadrupolar coupling and chemical shift anisotropy. I set the angles for...
Well, now you come to the big division among us. Which conventions to use? How did you enter your CSA parameters? span and skew? delta and eta? anisotropy and...
As Andy mentioned this relies on how the priorities of the shielding tensor components are defined for different conventions. Klaus has a nice breakdown of the...
Thank you guys very much. The problem is solved. It is simply due to the different conventions for reporting chemical shift tensors. Cheers, Eric ... ...
Dear All, I have been trying to put Bruker shape file in simpson program. The atachement Dr. Thomas Vosegaard has provided long back (Nov 19 2007) is not seen....
Hi, Using the new shape pulse features of simpson 2 it is very easy to import a Bruker shape using the following procedure: proc brukershape {shapefile} { ...
Thomas, so this kind of thing should work for the varian shapes as well I presume? Andy __________________________________________________ Andrew S. Lipton Ph....
Hi all I have made these two commands available. The commands take the shape file name and optionally the nominal rf field strength of the shaped pulse as...
Dear all, I want to simulate the line shape of a spin 1/2 nucleus directly bonded to one or two quadrupolar nuclei. Some years ago this was already discussed...
Baldus, Johanna
J.Baldus@...
Mar 5, 2009 12:13 pm
839
Does simpson 2.0 for windows disable the cluster mode? I can't use cluster mode any more....
I'm hoping someone with more SIMPSON experience than me can help me with this problem. I'm trying to do a fit with minuit of a vanadium MAS spectrum, but I...
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