The SIMPSON - SIMMOL Discussion Forum is the place where SIMPSON and SIMMOL users may exchange ideas and experiences. If you use SIMPSON or SIMMOL on a regular...
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Thomas Vosegaard
vosegaard
Dec 11, 2001 10:22 am
There are no global files for this purpose. What you can do is make a file, e.g., "cluster.in", where you specify the computers: cluster { computer1.domain ...
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Thomas Vosegaard
vosegaard
Dec 20, 2001 8:05 am
Hi Jay, It seems you're doing the right thing. The following is copied from one of my input files - which gives a new spectral width of 2000 Hz with origo at ...
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Thomas Vosegaard
vosegaard
Dec 20, 2001 8:49 am
SIMPSON 1.1.0 Released New features of this release include Combination of SIMPSON with the MINUIT optimization tools from CERN. Import/export from/to NMRPipe...
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Thomas Vosegaard
vosegaard
Dec 20, 2001 8:53 am
SIMMOL 1.0.0 Released New software for specification and 3D visualization of anisotropic interaction tensors from pdb-structure of peptides and proteins. The...
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Thomas Vosegaard
vosegaard
Jan 3, 2002 9:00 am
Hi, There is a few things in your attached code which explain the error message from the socket. First of all, the problem is not related to the socket or...
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Thomas Vosegaard
vosegaard
Jan 3, 2002 9:56 am
Phase cycling may be performed in two ways using simpson. 1. Use the filter command to select the desired coherences. This method is absolutely preferrable. 2....
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Thomas Vosegaard
vosegaard
Jan 4, 2002 11:16 am
You're right. In this case you need to use multiple propagators each storing bits of the pulse sequence in between the filter-commands. Thomas -- ...
19
ibinhung0
Jan 10, 2002 5:20 pm
Hi! I have been trying to simulate a very wide static powder pattern in parts and then sum the parts up to get the full pattern, but I cannot seem to be able...
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jhbalto
Jan 11, 2002 9:50 am
I tested the 90 time just as you would on the spectrometer. Pulse and acquire. As expected, the RF power level is the actual, not the effective RF and thus you...
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jhbalto
Jan 11, 2002 9:52 am
I was thinking about this. Is the simulation you want one where you say do a 90 - tau - 180 - acq to get the whole echo and then vary the offset and sum up a ...
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jhbalto
Jan 11, 2002 1:23 pm
OK, see if this is what you want? source "/home/jhbaltis/simpson/global/power.in" spinsys { nuclei 87Rb channels 87Rb shift 1 20 -50p 0.60 90 30 90 quadrupole...
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jhbalto
Jan 14, 2002 5:37 pm
I have been using the -rmn format of the new version of simpson. I think there is an error in this format as RMN seems to read it in with the wrong number of...
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jhbalto
Jan 14, 2002 5:41 pm
I am trying to simulate the QPASS experiment of Massiot. I am wondering why in this experiment below, the echo seems to shift to higher t2 values as t1 is...
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jhbalto
Jan 15, 2002 2:20 pm
OK, more of my attempts to learn/use Simpson. I am trying to simulate DAS experiment.... The thing is, my DAS echo shifts to the right in time in this ...
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jhbalto
Jan 16, 2002 9:12 am
I was looking at documentation in the JMR paper and wondering about the "quadrupole" interaction. You can have the 2nd argument represent 1 or 2 for first or...
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jhbalto
Jan 16, 2002 9:16 am
I was looking at documentation in the JMR paper and wondering about the "quadrupole" interaction. You can have the 2nd argument represent 1 or 2 for first or...
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jhbalto
Jan 16, 2002 9:16 am
I have been looking at some input files other people have given me that use both reset and filter in ways that I don't think I quite understand. What is the...
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Thomas Vosegaard
vosegaard
Jan 16, 2002 9:17 am
The first-order quadrupolar interaction is always present. It would be an acceptable approximation - in certain cases - to work in the 2x2 matrix...
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jhbalto
Jan 16, 2002 9:32 am
following up my question, are these two filters equivalent? # matrix set 2 elements {{4 1}} matrix set 2 coherence {-3} # matrix set detect elements {{2 3}} ...
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jhbalto
Jan 16, 2002 9:33 am
And by analogy, if you set only the first order on, does that imply that there will be no second, even if the coupling constant was large enough that you...
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Thomas Vosegaard
vosegaard
Jan 16, 2002 9:35 am
About the reset command: The optional delay to this command allows you to start the pulse-sequence fragment at times different from 0. This is only relevant...
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Thomas Vosegaard
vosegaard
Jan 16, 2002 9:56 am
The first two matrices are identical matrix set 2 elements {{4 1}} matrix set 2 coherence {-3} but the latter two differ in that the first only selects the...
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Thomas Vosegaard
vosegaard
Jan 16, 2002 9:59 am
What simpson does is: quadrupole 1 1 ... turns on only first-order quadrupole interactions. quadrupole 1 2 ... turns on both first- and second-order quadrupole...
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ibinhung0
Jan 16, 2002 3:56 pm
do you have something simpler...I don't quite seem to follow what you are doing beginning in the 'main' section...& for some reason when I ran your input file,...
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ibinhung0
Jan 16, 2002 4:05 pm
I have been attempting to simulate a SATRAS spectrum, but for some reason it seems that the intensity of the central transition is much weaker than it should...
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jhbalto
Jan 16, 2002 4:47 pm
I just tried rerunning that input file on my machines and I am not sure why it isnt working for you. If you have that file as something like rbse.in it should...
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jhbalto
Jan 16, 2002 4:58 pm
When I look at your pulse sequence, I am wondering why you have the 13C channel but don't use it? I dont think it should matter, but perhaps it is causing...
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ibinhung0
Jan 16, 2002 6:23 pm
the 13C channel stuff was just something else I was trying out...but, I have tried omitting it and it comes out the same... ivan...
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Thomas Vosegaard
vosegaard
Jan 17, 2002 8:12 am
The command pulse [expr 1.0e6/(4*$par(rf))] 0 x $par(rf) x gives a 90 deg. pulse on channel 2 which should be ok, although I recommend omitting the 13C...
