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...
This is the gauss/lorentz ratio (glr) and it should work the same way as the same parameter for faddlb. It must take values between 0 and 1 and divides the...
I have encounter similar problem and found that whenever timing of calculation is not exactly at the end of rotor cycle. Check your timing once again....
I am getting this error Exception: STATUS_ACCESS_VIOLATION at eip=00406617 eax=00000032 ebx=0A03E000 ecx=40296252 edx=3FE9CCA4 esi=00000080 edi=00000329 ...
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Hi, I am a newcomer and I just download the Simpson simulation software. But I met some trouble during the installation. After I extract the tar file and open...
I've asked that before, and Pedro answered below: To end the never-ending looping of the test file, simply remove the folowing: while {1} { set f [fsimpson] ...
Dear simposon users, I´m trying to simulate chem. shift values (iso, csa, eta) of an simple 31P spectrum with two different 31P nuclei (P1 and P2). The...
Dear Antonie, In regards to the issue of populations this may be achieved via the detect_operator. Instead of using Inp (which is I1p +I2p + ... Inp, for n...
Dear Simpson users, I am having issues with the simulation of an INEPT experiment. My spectrum is never the expected 180 degree out of phase doublet with ...
Hi, I have been trying to install simpson on mac Os X. I have followed the instruction by Andrew Lipton. Things work fine untill the step where I have to...
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