I know this is rather primitive, but presently the simpson code is not parallel. The only way to take advantage of the two CPU's is to run in cluster mode and...
Hi, I've been working on some QCPMG simulations. The simulation always has a spiklet at 0, which doesn't usually exist in my experimental spectrum, and...
Hi Kirk, the QCPMG experiment always by definition has a spike on the transmitter. all spikes are at an even frequency from there. If your lineshape is not...
Thanks Andy, I see what your saying and understand that a specific spiklet will not correspond to d(iso). We have encountered the null do to the DC offset...
Hi, In the original Simpson paper, where minimization using simplex is described, the parameters "lb" and "scale" are shown as being optimized. I am trying to...
Hi Dave, I have no problems in optimizing "lb" when I try to extract CSA parameters from a static spectrum: ... proc minuit {} { global ... set f [fsimpson...
Hi All, I have been using Simpson 1.1.0 up until now. Upon switching to 1.1.1pre11 for Windows, I get the following error after running a simple 1D simulation...
I want to simulate a recoupling experiment ,the spinsystem is a pair of quadrupolar nuclei.(11B-11B).I don't know how to select the triple- quantum and...
Hi, I have been having difficulty simulating 1-D spectra using various pulse sequences. Specifically, I am unable to acquire a sensible looking FID, and was...
I'd like to know the real value for Cq which I use in my MQMAS simulation! What's the exact value for Cq, when I write: "quadrupole 1 2 1.2e6..."? In JMR...
This is a typing error in the simpson paper. The quadrupole coupling is specified in Hz (revolutions per second) and not in angular frequencies. That is, you...
Filter or not Filter... this is the problem!!! I say to SIMPSON selects coherence {-1} and detects coherence {-1}: It doesn't work! I say to SIMPSON...
Hi, I am trying to simulate the REDOR dephasing curve with Composite 180 pulse in Dephasing channel. Can some one tell me what is wrong with this programme...
I am trying to do some simulations on 99Ru but they don't seem to be included in the isotope table. Can someone tell me how to add isotopes to this table?...
Hi, I'm a new SIMPSON user and am trying to learn the basics of the program. When I try running the ex01rr.in file that's included as Example 1 in the JMR...
Can you tell us which operating system you're using? Thomas ... -- ********************************************************* Thomas Vosegaard Laboratory for...
The checks to ensure that isotope selections match those in the internal table fail when more than one isotope of the same mass number are present (e.g. ...
Hi everyone - I'm curious if anyone has tried to get clustering working with Windows machines. The build instructions in INSTALL advise that if you are going...
I'm trying to use SIMPSON to simulate DRAWS decay curves. To accurately interpret data from a DRAWS experiment, it is necessary to separate effects of the...
Maybe I'm missing something obvious, but is there a list of default crystal files that come with SIMPSON? I can't find an explicit list in the documentation,...
Hi. I am a relatively new simpson user, and am interested in simulating solid state spectra with the strontium 87 nucleus. I've read the posts about nuclei...
Hello, Is this paper available for download on the Simpson website, for those who don't have a subscription to Chemical Monthly? Thanks Dave Bryce ... simpson...
Hi, could someone help me out with the following please: ...... set f [fsimpson] #fsave $f $par(name).fid faddlb $f 50 0 fzerofill $f 4096 fft $f ffindpeaks $f...
Hi Behnam, the <desc> is just '$f' which is a spectrum descriptor used internally by simpson as a pointer to a spectrum. If you are working on several spectra...
HI! I had a question regarding some isotropic three-site exchange simulations. Is SIMPSON able to do this? I saw in the archives that in 2002 it could not...
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