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...
Hi Stephanie It is hard to see the error in the code, but I guess there is an error in the minuit function. When minuit is called from "mnscan" or "mnminimize"...
Dear simpson users, From the testing version 2.0.1pre4 <http://www.bionmr.chem.au.dk/download/simpson/2.0.1preXX>, there is a new behavior for cluster...
Dear all, I'm a relatively new SIMPSON user.I have simulate the simple 1pulse spectra with two 1H located at -5p and 3p. But when I change the spin_rate,...
hello, i'm a new simpson user, and i was playing with the optimal control features. i was trying to create a simple coherence transfer from Ix1 to Ix2 on a 3...
Hello, it was decided not to normalize target function. So don't be worried when you get numbers higher than one. And how high the target function can go? In...
thank you very much. yosi ________________________________ From: Zdenek Tosner <tosner@...> To: simpson-simmol@yahoogroups.com Sent: Tuesday, June 9,...
Hello Everyone, I am trying to simulate 1H-15N dipolar lineshape using R18(1,7). I have attached my simpson code at the end. I get the following error message...
Looks to me like it's just a logic problem. Your code skips the if {} when t1=1, so your first propogator 4 is null, but gets time indexed for the beginning of...
Hi, Thanks for your response. The following code seems to be working. ... proc pulseq {} { global par maxdt 2.5 set t180 [expr 0.0555e6/$par(spin_rate)] set...
Hi Everyone, I want to generate a two-dimensional grid of CSA lineshapes with delta and eta. Is it possible to do that with SIMPSON? What is the command? ...
Hi You can call fsimpson with a list of commands, e.g., set f [fsimpson [list [list shift_1_aniso $csa] [list shift_1_eta $eta]]] and then make two loops over...
Hi everyone, I'm trying to simulate a 2D Heteronuclear Correlation sequence found in this paper: R. Fu et al 2007, Journal Magnetic Resonance 118 41-48. I'm...
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