Hi, I am trying to simulate the Rotor synchronized Hahn echo (90-t-180-t-acq). I modifed the example program (QCPMG) of Simpson and i tried to run for...
Hi, I would like to run the (tutorial ??) simpson example csa-fit. Steps 1 ...3 were ok, but starting step 4 "simpson phase.in" I see the error message " fbc:...
From further testing, it appears that you cannot depend on default parameters when clustering is on. My DRAWS procedure has a default phase (ph) of 0. If I...
Hello. I have been trying to compile simpson on a mac G5 dual processor machine running os 10.3.8/Darwin 7.8. I very nearly get it to compile but encounter...
It is apparently a problem in the configure script. Try to remove the line containing #define HAVE_F_EXIT 1 in the config.h file in the root directory of the...
Unfortunately I do not find that line, instead: /* #undef HAVE_F_EXIT */ I notice that the autoconf is set to 1.4 instead of the current 1.6. I have been...
If I remove all references to minuit in configure.in, then run aclocal and autogen.sh I get the following error: ld: warning multiple definitions of symbol...
Hello all, What is the best/easiest way to be able to use experimental data from Bruker spectrometers with the SIMPSON/SIMPLOT programs? For example, from...
Hello Dave, DMfit and editNMR programs (http://crmht-europe.cnrs-orleans.fr/dmfit) are capable of reading Bruker data (Xwin and WINNMR) and writing out to...
Hi, I try to put out some parameters for each crystallite orientation. It seems when running on a cluster it is neither possible to output information nor...
Thanks Pedro. Just to follow up on this in case anyone else is trying to use Bruker data, my version of dmfit (dmfit2004test) will output an ascii file, but ...
While trying to simulate some CSA powder patterns I tested several approaches. I found the example program csaf.in on the SIMPSON webpage, but I couldn't get...
Is there a way to pass more than the input file name to simpson? I would like to pass parameters to the main procedure. The idea is that I have a pulse...
Hi all, I'm getting a new computer here and was wondering which OS SIMPSON works best in--linux or Mac OS X. I have read about the malloc problems in OS X. Did...
SIMP NP=16 Hi every one, I just started using simpson recently and attached one of the fid files here. Could any one tell me what the two columns of DATA mean?...
Exactly. Real and Imaginary parts. Thomas *********************************************** Thomas Vosegaard, Assoc. Prof., Ph.D. Department of Chemistry ...
I recycled D2O by rotoevaporation and have ~ 80 % D2O. Do you think that it is ready to be used or is there another step ? Thank you by advance for your...
Dear Users, I have a pdb file with several fluorinated PHE residues in it, and I want to get shift values (including proper Euler angles) for all of the 19F...
This is where the powerfullness of simmol really comes in. Look at the code below - which is probably not particularly easy to read, but if you look at the ...
Hi guys, What are the differences betweeen crystal files repxxx and zcwxxx, where xxx stands for some numbers, e.g. 168, 320 and etc.? I ran my simulation with...
we have an IS2 system and are taking REDOR data. But we are not sure which Euler angles are important, and what the Euler angle value should be. with out...
Hi Jason, sometimes ago I wrote a C program to prepare the simpson input file from the output of Diamond (the demo version is downloadable). Also, the tool kit...
The pre13 version of simpson gives me seemingly random segmentation fault errors (mostly when using it with a cluster) so I decided to play with compiling...
Hi Jerry Thank you for your email and post. however, there was some problem with my email account and the attachment was not complete. i was hoping that you...
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