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...
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Jerry Chan
gelberjerry
Feb 16, 2008 6:36 am
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 ...
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sivaphy
Feb 16, 2008 5:23 pm
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, ...
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Thomas Vosegaard
vosegaard
Feb 17, 2008 7:35 pm
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...
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simpson-simmol@yahoog...
Feb 18, 2008 5:12 pm
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 :...
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sivaphy
Feb 18, 2008 5:23 pm
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...
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Thomas Vosegaard
vosegaard
Mar 19, 2008 3:12 pm
Dear all SIMPSON has a cluster facility which allows distribution of crystallite calculations on different computers. In order to use this, the cluster...
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Andrew S. Lipton
aslipton
Mar 19, 2008 4:00 pm
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...
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tv@...
vosegaard
Mar 19, 2008 4:37 pm
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 ...
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new_skb
Mar 24, 2008 11:59 pm
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...
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Thomas Vosegaard
vosegaard
Apr 9, 2008 10:12 am
Dear all I recently posted a message on installing the simpson cluster on linux/ unix operating systems...
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giacomo.mazzi
Apr 29, 2008 10:41 am
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...
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Thomas Vosegaard
vosegaard
Apr 29, 2008 10:48 am
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...
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vphan724
May 29, 2008 10:20 pm
If I have a two spin system of 15N and 1H, how do I go about simulating a situation where I have saturated the 1H population....
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Loren Andreas
moulee29
Jun 16, 2008 12:22 pm
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...
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Thomas Vosegaard
vosegaard
Jun 16, 2008 1:18 pm
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...
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toboketa
Jun 30, 2008 10:12 am
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...
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Stephen Greenwald
stevieg94
Sep 9, 2008 8:43 pm
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...
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Julien TREBOSC
jtrebosc
Sep 10, 2008 1:31 pm
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...
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Thomas Vosegaard
vosegaard
Sep 10, 2008 8:16 pm
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...
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Stephen Greenwald
stevieg94
Sep 11, 2008 11:59 pm
Thanks for clearing that up. Are there any plans to introduce more interactions/physical properties in future versions of SIMPSON? Perhaps the inclusion of...
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Thomas Vosegaard
vosegaard
Sep 12, 2008 4:31 am
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. ...
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Suvrajit
suvrajit82
Sep 23, 2008 9:56 pm
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...
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bw.hu
Oct 8, 2008 12:39 pm
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...
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Thomas Vosegaard
vosegaard
Oct 8, 2008 12:54 pm
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...
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vipin agarwal
vip011
Oct 8, 2008 3:24 pm
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...
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pcxdab
Nov 4, 2008 9:19 am
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...
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y.wu08
Dec 11, 2008 4:28 pm
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...
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Thomas Vosegaard
vosegaard
Feb 1, 2009 9:43 pm
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...
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thebiggroves
Feb 26, 2009 5:01 pm
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...
