Hello. I would like to know how to get a powder-averaged average Hamiltonian. As far as I understand the 'matrix get avgham' returns an average- hamiltonian...
Hi there, I want to calculate a 91Zr qcpmg spectrum with two component. For example, one with 91Zr QCC = 4 MHz, one with 91Zr QCC = 2 MHz. I believe the line...
If these spins are not interacting (say dipolar coupled) then I would do 2 separate calculations and add them. You just have to add another fsimpson call where...
Hi, I certainly agree with Andy that you should simulate two individual spectra and add them together. But to answer your question about the matrix set command...
Hi! Thank you for making such a powerful tool! I want to make just a MAS NMR spectrum. But I couldnt do it. Output spectrum is not absorption spectrum... This...
I select I1c to start, and also use I1c to detect, however, I can't get any signal? spinsys { #HMQC: receiver 27Al channels 27Al nuclei 27Al shift 1 0 0 0 0 0...
You need to start on an axis. For your sequence try I1x and it should work. Andy Andrew S. Lipton Macromolecular Structure & Dynamics Environmental Molecular...
My another question is that I want to do a halfecho experiment in quadrupolar system, thus I want to use soft pulse to select center transition. That means I...
Are there any answer? Or are there any mistakes in my question? I want to make MAS NMR spectrum. But I couldnt get such a spectrum as absorption shape. How can...
In your simulation you make a 90 degree pulse between every sampling point. I believe you want to make a 90 degree pulse prior to sampling. Thomas _____ From:...
--Thank you for your replying! How is this input file? Collect or not? I couldnt get proper result. spinsys { channels 23Na nuclei 23Na quadrupole 1 2 40000...
Hi, collegues, I am a new guy in this group. I like simpson simulation very much! it is very powerful! I made the static DFS file for 23Na. the result looks...
Are there any answer? I made another script for calculating MAS NMR Please help me. spinsys { channels 23Na nuclei 23Na quadrupole 1 2 9000000 1 30 30 30 } ...
Could you be more specific about what kind of problems you are experiencing. Your input file seems correct although there are several things that will cause...
Thank you for your replying! Im just a begginer user. So I want to learn how to use simpson. But I couldnt found example for MAS NMR (simplest?). I want to...
With the direct method you need to specify how to acquire data points - this is implicit in gcompute, so in the direct method you need to make a loop over the ...
Hello, sorry by a begginer question, but I'm going to linux nowadays and my fyrst target is use SIMPSON in this sistem. So, some one have SIMPSON on fedora...
Hello, Would like to know if it's possible to minimize parameters through Simpson/Minuit, using more than one spectrum. For example: If I have three spectrums...
Is possible load three spectrums (recorded with diffrenet spinning) for minimize 6 parameters using simpson/minuit at once time ??? Thanks all Fábio...
Hi Fabio Yes, it is definitely possible. You can make a minuit procedure with the following structure proc minuit {} { global mn par set rms 0.0 for {set i 1}...
Istalling Simpson in Linux.... after ./configure I receive Cannot find GTK: Is gtk-config in path? What i have to do? Sorry by this stupid question, but I...
you need to find the gtk+1.2 development packages -they are probably no longer supplied with fedora, so try looking at rpmfind.net. Otherwise, try to download ...
Thanks Thomas by the hints... Other question about Minuit. I have followed your script to to minimize perameters using two espectrums. Below is my code. I...
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