Hi All, When I view an experimental and simulated spectrum in Simplot, and I print to a ps file, the lines which make up the spectra always come up very thin...
46
Thomas Vosegaard
vosegaard
Feb 8, 2002 7:29 am
Hi Dave, At present SIMPLOT doesn't have the option to change the output line width. If you want to do this, you can edit the postscript file (which is just a ...
47
oaxraiwi
Feb 8, 2002 2:35 pm
How can I perform an effective z-filter with SIMPSON? Experimentally the z-filter works with relaxation. After some pulses the desired magnetization, for...
48
Thomas Vosegaard
vosegaard
Feb 8, 2002 2:42 pm
Two things, 1. A z-filter keeps only z-magnetization corresponding to coherence {0 0} 2. I'm rather confused by your pulse sequence. It seems you're trying to ...
49
michi101de
Feb 27, 2002 3:40 pm
Hello! I was trying to fitt an experimental spectrum, but although I had a good match between the experimental and simulated spectrum when I plotted them with...
50
vosegaard
Feb 27, 2002 9:45 pm
Could you be more specific... 1. Try to post the input file. 2. What is the problem when you look at the spectra with simplot? Thomas...
51
klabarparn
Feb 28, 2002 2:19 am
Hi, I'm a new user of simpson. I'm going trough some of the examples in the paper. I'm loking at post-c7 . there is one line that sets the t90 it reads set t90...
52
Thomas Vosegaard
vosegaard
Feb 28, 2002 8:18 am
Hi, First, all pulse- and delay lengths are given in micro-seconds. That's why a 90 degree pulse is of length 0.25e6/rf. Second, when employing sample...
53
michi101de
Feb 28, 2002 9:20 am
Hi, here are my two files for the fitting problem: spinsys { channels 31P nuclei 31P 31P shift 1 2.3p -79.6p 0.502 0 0 0 shift 2 2.3p -79.6p 0.502 0 0 0 dipole...
54
Thomas Vosegaard
vosegaard
Feb 28, 2002 3:25 pm
Hi, It seems something went wrong when posting the experimental spectrum. Only approx. 1/4 of it is there. Thomas ...
55
michi101de
Feb 28, 2002 4:46 pm
Hi, I put the experimental file in Files directory. Thanks, Michael....
56
davidlbryce
Feb 28, 2002 5:33 pm
Hi, In carrying out iterative fitting, one needs to specify variable names, such as "dipole_1_2_aniso", as indicated on page 312-313 of the SIMPSON article. I...
57
Thomas Vosegaard
vosegaard
Mar 1, 2002 9:32 am
After executing fsimpson the names are stored in ssval . Thus, the following bit may be used to find the names: spinsys { channels 23Na nuclei 23Na 23Na shift...
58
conggangli
Mar 1, 2002 8:56 pm
Hi, I just tried to use simpson to simulate the 3d nmr spectra and found it was said" error, acq overflow in fid points''. This is the input file, I wonder...
59
vosegaard
Mar 3, 2002 12:03 pm
Hi, In fact SIMPSON does not support 3D spectra, but as you don't use the processing features of SIMPSON it should work anyway. In your input file you define...
60
oaxraiwi
Mar 6, 2002 3:57 am
How are the EFG eigenvalues ordered? Vxx > Vyy > Vzz ? ... ? And what is the convention of eta? eta = (Vxx - Vyy) / Vzz ? Thank's, oaxraiwi...
61
Thomas Vosegaard
vosegaard
Mar 7, 2002 2:32 am
The EFG tensor is defined in the same manner as the chemical shift tensor (see footnote to table 1 in the simpson paper) ... and etaq = (Vyy-Vxx)/Vzz Thomas ...
62
tat55ny
Mar 12, 2002 2:24 am
Hello, I am trying to compile the latest version of SIMPSON on a RedHat linux 7.1 machine, but unsuccessfully. What kind of compilers do I need to be able to...
63
Chun Chung (Jerry) Chan
gelberjerry
Mar 12, 2002 2:47 am
Hi Tatyana, ... My dual-CPU system is also running RedHat 7.1 and I have no troubles in compiling simpson-1.1.0. The native C compiler will do the job. I did...
64
tat55ny
Mar 12, 2002 3:21 am
Hi Jerry, thank you very much for your prompt response. I do get a whole bunch of "Nothing to be done for..." when I type make install which looks also like...
65
Thomas Vosegaard
vosegaard
Mar 12, 2002 8:03 am
Hi Tatyana, The precompiled linux version does support all the minuit commands. However, if you prefer to compile it yourself, you should enter the directory ...
66
Chun Chung (Jerry) Chan
gelberjerry
Mar 12, 2002 3:18 pm
Hi Tatyana, ... Please go to the source directory of simpson and look at those blas, f2c, lapack, minuit/minuit/code, simplot, simpson and vnmrtools...
67
tat55ny
Mar 13, 2002 4:25 am
Hi Jerry and Thomas, thank you very much for your help. I was finally able to compile linux and looks like minimization under the minuit environment is working...
68
tat55ny
Mar 13, 2002 4:34 am
Dear Simpson users, I have a question regarding the ffindpeaks command. I am trying to use it to get peaks listed from a calculated spectrum, but it doesn't ...
69
Thomas Vosegaard
vosegaard
Mar 15, 2002 8:03 am
Hi, Below is an example on how to use ffindpeaks. Thomas # Test of the ffindpeaks command - Thomas Vosegaard 15/03/2002 # The syntax should be #...
71
evolvingthinker
Mar 20, 2002 6:57 pm
Hi, I have just started using Simpson and was trying to figure out which crystal files to use. What defines the different crystal files: LEBoct, alpha0bet,...
72
Jennifer Popham
evolvingthinker
Mar 21, 2002 12:06 am
Hi, I am tryin to simulate a postC7 double quantum buildup curve for two directly bonded carbons. I looked at the POSTC7 example that differed from the one in...
73
vosegaard
Mar 21, 2002 8:52 am
Hi Jennifer, It seems you're using a wrong detect operator Inz is not double- quantum. Try using the command matrix set detect totalcoherence {2} in the...
74
vosegaard
Mar 21, 2002 8:56 am
The different crystal files represent crystals from different tiling schemes. For an overview see the REPULSION paper by Bak and Nielsen, JMR 125, 132 (1997). ...
75
ibinhung0
Mar 30, 2002 3:48 pm
i was wondering if someone could help me figure out why i keep getting this error: fsetindex: argument 3 out of range (1 is not between 1 and 0) when i try to...
