Yes, as it happens I have it on our anonymous ftp site right now. ftp.pnl.gov cd into /pub/outgoing/andy in there I have gzipped simmol and simpson for OS...
Hello All, I am trying to do some MAS simulations where spin-1/2 nuclei are coupled (both J and dipolar) to a quadrupolar nucleus that has a large Cq. The...
Hi, When I asked the authors about residual dipolar coupling between spin-1/2 nuclei and quadupolar nuclei under MAS conditions, I was informed that this was...
Hi Mat, Simpson does allow you to simulate a spin-1/2 coupled to a quadrupole via dipolar or J couplings. However, if Cq is so large that second-order ...
Hi, I try to simulate three spin operators like Iz(1)Iz(2)Iz(3). I write this operator in the readsys.c file (and I modify the spinsys.h and the spimspon.tcl...
Hi, Is the Mathematica spreadsheet mentioned in some of the papers and at one point available on the Simpson website supported? I am having trouble using the...
This program is now part of our set of Mathematica packages mPackages. Please download from http://www.mhl.soton.ac.uk/research/software/ mPackages/index.html...
Hi, It seems you have reached good insight into the code of simpson - and I don't see any reason why this shouldn't work. I suggest you try to print out the...
To all, I have been "benchmarking" simpson on various platforms (Duron, P4, Ultra Sparc III, Ultra SparcIIi, PPC G4...) lately and have been finding it to be...
Hi, That's interesting - nice to know that you successfully run simpson on all these platforms. Did you get simpson running with minuit on the PPC? There...
I am trying to simulate rotational resonance exchange curves, but these depend heavily on the zero-quantum T2 of two spins. Is SIMPSON capable of accounting...
Dear Dan, unfortunately, simpson is not capable of simulating relaxation effects presently. The only way to account for such things using simpson is by ...
Hello everybody, I am a new user of SIMMOL/SIMPSON. I have been trying to repeat the simulation done in the 2002 JMR paper by using the magainin .pdb file. I...
The attached file is the one I used as input for the paper. It runs fine here. Thomas ... set m [mload "2MAG.pdb"] msetooglfile $m "2MAG.oogl" msetspinsysfile...
Dr. Vosegaard- I found out that the .pdb file that I was using was missing the "residue" column. There was just "UNK" in the column where the atom was labeled...
Hi, I am a new user to SIMPSON and I am trying to work out the input file parampeters. I think I understand the basics but I can't seem to get a simple zg...
Dear Simpson users, I have a question regarding the fitfunction procedure. I am trying to use it to optymize csa and quadrupole parameters for 51V nucleus, but...
One obvious wrong thing is that you only acquire one point using the pulse program: proc pulseq {} { global par maxdt 1.0 pulse $par(tp) $par(rf) y acq delay...
By the way, why do you have the first pulse when you have selected to start with I1x - the normal would be to either start with I1x and NOT have the initial ...
if $val is a list of lists e.g. set val {{1 2 3} {4 5 6} {7 8 9}} the first lindex will take out the list {1 2 3} and the second lindex will take element no 1:...
Do you mean a second column? The organization of the simpson spectra is Header Data the header looks like SIMP NP=8192 SW=5000 TYPE=FID and the data part looks...
thanks a lot,Thomas. But how can I get the imaginary part of my experimental data? Or can I leave it blank and use another fitmethod other than 'simplex'? By...
Hi, I'm trying to simulate SATRAS spectra. It works very well but the simulation is very slow since i have to use large crystal files. is it possible to use...
Dear simpson user: I am new to the simpson and I have a few success in simulating simple experiment. However, I have a few question: 1) I would like to have...
If you're saving the "spe" file from your code then check for the -binary flag and just remove it. Then it will write out an ascii file. You can edit it and...
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