Greetings all, just trying to get up and running with SIMPSON, hope my question has not been covered before: I am trying to simulate a 2D experiment: ...
Dear Simpson users I have just uploaded a slightly modified version of the new simpson release - no new release number - so this email is only relevant if you...
Hi,Thomas Vosegaard, I try to plot 2d data of HETCOR, but always fail. command prompt always shows FD_read: invalid type of file 'P6' the main {} part is...
I downloaded os-x-intel pre-compiled binary and follow the instructions for installation. It is not working on my intel-based Mac. Does somebody have a hint...
Details - what are the error messages? ... ************************************************************ Thomas Vosegaard, Assoc. Prof. Center for Insoluble...
Hello, I downloaded simpson-1.1.2-linux.tar.gz and it seems to work except that it does not recognize the cluster option. It does not give any error,it just...
Hi Michal what exactly do you put into your cluster section of the input file? It should contain the dns name of the computer you want to use as a cluster, so...
We are running it on a cluster using the cpus of different nodes, and not on an SMP machine. We tried using: cluster { cp00 cp18 } and cluster { cp00 cp00 } ...
You can try two things: 1. type "simpson -server" and see the output... This should produce no error but it will listen to standard input. It will say...
Hello again, We got the following: The first command ("simpson -server") gives: # simpson -server invalid command name "serversimpson" or: # "simpson -server" ...
Could you try to download simpson-1.1.2 again from our web site? Thomas ... ************************************************************ Thomas Vosegaard,...
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 ...
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