Hi Everybody, I am quite new to SIMPSON and have the following problem. I tried to fit 13c CSA lineshapes from SIMPSON simulations of ROCSA (Recoupling Of...
Hi Sivakumar, I didn't read your input file but attached please find the expt data and the simulation result I got for the CO of alanine some years ago. The ...
Hi Jerry, Thanks a lot for sending your simulation results. But I couldn't download the attached file. It says the attachment is not stored. Regards, ...
Hi all, It appears there is a problem with attachments to emails in this group. I haven't found out how to handle this... When sharing files on the group I...
Hello, This email message is a notification to let you know that a file has been uploaded to the Files area of the simpson-simmol group. File :...
simpson-simmol@yahoog...
Feb 18, 2008 5:12 pm
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Hi Everybody, There is a new file named rocsa.tar in the files section. Those of you who are doing ROCSA for CSA measurements on rotating samples can use this...
Dear all SIMPSON has a cluster facility which allows distribution of crystallite calculations on different computers. In order to use this, the cluster...
Greetings all, let me add some tidbits to what Thomas has given below. First, you will need to have simpson and xinetd configured on ALL hosts not just the...
Hi again, it seems there is some interest in this - I already got several comments back. There is an important consideration regarding the overhead of the ...
Dear all, can any one help me ? whats the usual way and best way to plot 2d data's ? i am working in windows OS, accordinly ine can suggest me how to proceed...
Hi there, I'm trying to understand some part of SIMPSON, it seems that the diagonalization of the hamiltonian for the propagator is performed in the function...
Hi Giacomo as far as I remember, the Hamiltonian is first rotated using the Iz operators to be real - then diagonalized and then rotated back... But check cm.c...
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...
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