Kurt, I ran it on my laptop and I do get lots of malloc warnings, but it ran to completion. I'm running 10.3.4 with a recent tcltk. I have 1GB or ram to play...
HI, everyone, There are two 31P and two 1H nucleis in my system. And I want to do DQ exitation to detect 31p's signals. the coherence path is like : 0 -->...
Hi there, I am not sure about the angle parameters in the dipole and quadrupole lines in the input files. for example: dipole 1 2 -500 10 20 30 (what's the...
... Hi, Peter, They are Euler angles alpha, beta, and gamma, respectively. In Simpson, the Euler angles covert the PAS coordiate to Ref coordinate. So giving...
... I think I figure it out. In my case, I want to detect the +2Q and -2Q signals produced by two 31P. And the lebel of them in my input file are nucleis 1 and...
You solid-state NMR guys: do you have a preferred processing software for Mac OSX? I have a Bruker spectrometer. I know I could use NMRpipe but: 1) is it good...
Dror, to be honest I do most of my processing on the spectrometer (or a datastation). We have mostly Varian systems here and VNMR loaded on our spare SUNs,...
Hi Dror, NMRPipe and simpson are very compatible - just save your simulated spectra using 'fsave $f $par(name) -nmrpipe' and it is ready to load into nmrPipe....
I was a bit unclear in my previous email concerning RMN. It is the simpson export routine to RMN that is untested. RMN is a stable and well-working program...
Hello Simpson Users, First of all, Dror, I thought you WERE one of us "solid-state NMR guys". Anyway, my group primarily uses NMRPipe for data processing of...
Hello I am a new user of simpson and I have some Ga 71 spectra in static case with Hahn echo. I have been trying to write a code and at the end I could get...
Dear Thomas and dear Frank, Was this issue below ever resolved? Has Frank succeeded in using SIMPSON to load in an exp spectrum and then fitting it, as tried ...
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Hello, I am a new simpson user. I tried to simulate some simple static powder pattern with the .in files given at the simpson homepage (pake.in and static.in)....
This is because you need more crystallites to get a converged (smooth) spectrum. When eta = 0 all the Hamiltonian is insensitive to the angle alpha and this is...
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Hi all, I have compiled Geomview for windows and put a copy at http://www.bionmr.chem.au.dk/download/simmol/geomview Just download the zip file and read the...
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Hi, Is SIMMOL just able to treat pdb files of polypeptide? I have a pdb file of an organic compound (containing only C, H and O) but I always have an error...
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Hi, I have used SIMMOL for other PDB's than those of polypeptides, but some PDB's may cause problems, like in your case where all carbons are named the same....
Hello, This email message is a notification to let you know that a file has been uploaded to the Files area of the simpson-simmol group. File : /pdb...
simpson-simmol@yahoog...
Oct 29, 2004 7:45 am
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Hi, Here is my pdb file. Thanks, Guillaume ... Hi, I have used SIMMOL for other PDB's than those of polypeptides, but some PDB's may cause problems, like in...
Hello, Among the list of parameters fed to the command "faddpeaks" there is, at the end, a number specifying the gauss to lorenz ratio. I was wondering whether...
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