I guess you are using SIMPSON version 1.0.0. In the 1.1.0 release the problem that off-mas simulations gave only noise was fixed. However, I'm still looking...
Hi, your input file runs fine on my machine. When I was investigating the problem with VAS calculations, I had a report from a colleague that the VAS input...
Dear Conggang, I have put an additional crystal file (with ~28000 crystallites) at our homepage http://bionmr1.chem.au.dk/download/simpson/cryst/ That should...
Anyone know how to get a simpson calculation to optimize two overlapping lineshapes? Especially if the ratios are NOT 1:1. It does not seem obvious to me how...
Dear Thomas: Thank you very much! For the small peak problem, I think I did not speak it clearly, it is not the zero frequncy peak which induced by the...
Hi Andy, Scaling one spectrum to an experimental spectrum is rather simple. Consider the rms deviation: rms = \sum_i (e_i - a*f_i)^2 where e is the ...
Hi I am having some problems running simplot on a new installation of simpson on a Redhat 7.3 pc.. Have other running versions, however the new gives me a...
Hi, I am running RedHat 7.3 on a computer in the lab and compiled simpson on it without any problems. I have put the simplot dynamically linked binary in the...
Hi I tried both options but I still seem to have the problem with a segmentation... why is this? Do you havve an Idea? best regards per eugen ... simpson on ...
What kind of spectra are you looking at (ascii, binary, ...) ? ... -- ********************************************************* Thomas Vosegaard Laboratory for...
... Happends if I try to look at out put files from simpson, and or if I try just simplot per eugen ... a ... linked ... the ... installation of ... Service...
Hi I wounder if there are a fic that makes simpson take use of both my processors. At the moment there didnt seem to be any improvements over a single ...
Hi Per At the moment there is no nice ways of using dual processors with simpson. If your calculations are long you may benefit from using the cluster...
I wrote a MQMAS program ,but i dont know why it doesn't work. spinsys { channels 23Na nuclei 23Na quadrupole 1 2 2.6e6 0.6 0 0 0 } par { spin_rate 8000 ...
Hi, I am trying to get Simpson to run under RH 7.3 on a dual processor system using the cluster commands listed in a previous thread. Unfortunately RH 7.3 no...
Hi, You should add hte line server_args = -server to your /etc/xinetd.d/simpson file. Remember you need to invoke simpson as "simpson -server" when it's a...
Probably because you use set t1 [expr ($i-1)*$par(sw1)] Thomas ... -- ********************************************************* Thomas Vosegaard Laboratory for...
Hi I am trying to find a description for how to set up simpson for use at a cluster of computers. I seem to remember having seen a posting some where but cant...
Hi all, I'm new with SIMPSON. I'm trying to install simpson-1.1.0.tar.gz (718.9 kBytes) both in Windows (using cygwin) and in Unix. So far I've encountered a...
Hi there (well, if anybody is aroundd this time of the year). We took the example from SIMPSON paper for the comparison of TPPM and CW heteronuclear...
Hi Stefano, changing from gcompute to direct requires several changes. Try posting your modified/problematic file and I'll have a look at it. Thomas ... -- ...
Thanks Thomas, I'll post the stuff as soos as I go back to the lab. However, inthe meantime we found out that gcompute behave as badly. My student got the...
In that case I suggest you look at the value of "maxdt". If you compare two simulations with different dwell times you should make sure that the same value for...
Hi, there! Can anybody help me with the installation of Simpson on Windows? I tryed the ftp on redhat and the address does not work anymore. All the best!...
Hi, If you just want to run simpson there's no need to install cygwin - although it is quite convenient for us who are used to unix-like environments - this is...
Hi, thank you for your quick answer! I downlowded the file and unzip it but still have problems; when I try to open simpson the windows close in less than a...
