Dear all the 1.1.2 linux release had the server functions disabled. This has been corrected in the build 2 which is available for download from our web site. ...
Hi all I have been asked if it would be possible to load a bruker shapefile into simpson. It certainly is. Attached are two files, first "brukershape.in" which...
Hi, I am trying to compile Simpson 1.1.2 on a Redhat EP 4.0 system and get the following compile error with parallel turned on: gcc -DHAVE_CONFIG_H -I. -I.....
Dear Mike, thanks for your message. When I implemented the possibility to use 3 angle powder averaging I changed the definition of the sim_calcfid function. I...
Dear Mike, I attached a corrected version of the file simpson-parallel.c. I tested it on my dual core notebook and it should work fine. Please copy it into the...
Dear Andreas, The patch works great for both 2 angle and 3 angle sets on 12 cores. I compiled and ran the successful tests on my 2 Redhat EP4.0 systems. I am...
Dear Simpson Simmol users I have been trying to get the anisotropic interaction for alanine using simmol. My problem is that the spinsys file is empty after...
I believe this is because you have started with a single amino acid residue and not a peptide. I may be wrong, but I believe that when you use "mloadtensors...
Hi Everybody, I am quite new to SIMPSON and have the following problem. I tried to fit 13c CSA lineshapes from SIMPSON simulations of ROCSA (Recoupling Of...
Hi Sivakumar, I didn't read your input file but attached please find the expt data and the simulation result I got for the CO of alanine some years ago. The ...
Hi Jerry, Thanks a lot for sending your simulation results. But I couldn't download the attached file. It says the attachment is not stored. Regards, ...
Hi all, It appears there is a problem with attachments to emails in this group. I haven't found out how to handle this... When sharing files on the group I...
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 :...
simpson-simmol@yahoog...
Feb 18, 2008 5:12 pm
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Hi Everybody, There is a new file named rocsa.tar in the files section. Those of you who are doing ROCSA for CSA measurements on rotating samples can use this...
Dear all SIMPSON has a cluster facility which allows distribution of crystallite calculations on different computers. In order to use this, the cluster...
Greetings all, let me add some tidbits to what Thomas has given below. First, you will need to have simpson and xinetd configured on ALL hosts not just the...
Hi again, it seems there is some interest in this - I already got several comments back. There is an important consideration regarding the overhead of the ...
Dear all, can any one help me ? whats the usual way and best way to plot 2d data's ? i am working in windows OS, accordinly ine can suggest me how to proceed...
Hi there, I'm trying to understand some part of SIMPSON, it seems that the diagonalization of the hamiltonian for the propagator is performed in the function...
Hi Giacomo as far as I remember, the Hamiltonian is first rotated using the Iz operators to be real - then diagonalized and then rotated back... But check cm.c...
Hi simmol users, I have encountered an problem when defining a csa on proline C'. if I add amide protons there is no problem, however, if I directly use a pdb...
Hi, simmol uses the amide proton to define the peptide plane coordinate system, so in order to use the built-in coordinate system you need to use the...
Dear all I am trying to simulate Na2SO4 23Na MQMAS NMR spectra, but I don't know why I don't get correct spectra. Could sombody please check my file and point...
Hi guys, I'm a relatively new SIMPSON user. I've managed to figure quite a bit out on my own, with much struggling, but there is something I cannot seem to...
Dear all, I'm trying to simulate stmas experiments with simpson 1.1.2 (linux) but I run into synchronisation problems. I tracked the problem down to the use of...
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