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...
Well it gets better... if you remove the f_exit lines from cm.c then it fails right after that on this; if gcc -DHAVE_CONFIG_H -I. -I. -I.. -I../f2c...
I have also tried adding #define HAVE_F_EXIT right after the definition of f_exit in both cm.c and cmdiag.c and still get the "multiple definitions of symbol...
Seth, I got it to go on my laptop, a G4 running 10.3.9. In the simpson directory I made the following changes; in csa.c, ftools.c and pulse.c I had the include...
Thomas, I have not been able to get simplot working yet. Here is what I have so far; Simpson-1.1.1 changes needed for 10.4.x 1) have darwinports install...
So I'm running OS X 10.4.1 and would like to setup simpson in server/cluster mode. My IT guy says that the network setup was recently (I think 10.4) changed so...
I haven't done it yet, but 10.4.x uses xinetd.d which my linux cluster also uses. So I would start by editing /etc/services and give simpson a port. Then...
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Hi, when I try to compute a Hahn echo of a two spin system with spin=1/2 by simpson, I get a decaying FID consisting of something like two superimposed sine...
Hello, Check your receiver phase. It is set to x. Either change it to y or make your pulses y-tau-x. As far as I know Simpson does not yet have any relaxation...
Hi, I am interested to do an ideal pulse on the central transition of a nuclei with half integer spin. Since this is not implemeted, I was wondering if I could...
Hi, Can someone give me an example of how to use the new matrixoper command? In particular, may it be used to add two matrices together? Thank you. Robin...
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