Dear Simpson users, I'm using ubuntu 11.1 on a 64bits machine and I want to install simpson 3.1 from sources in order to run parallel calculations (the...
Dear ALL, Â Does anyone know how to extracting the CSA information from the spin system? such as shift_1_aniso? Best Bingwen Dear ALL, Does anyone know how to...
I just wanted to share the following patch that allowed me to compile simmol on Gentoo-3.5.2 x86_64 (tcl8.5). (simpson itself works as provided in the science...
Can somebody tell me what the file format is of the binary spe files, particularly for 2D spectra? I know that files can be saved as NMRPIPE or ASCII files but...
I get those. I usually restart my mac and then it works fine. But i make sure that i run simpson first. Then when its running i open up my other programs....
The Mac version gives me segmentation fault on the same files which runs fine on windows. I tried to run without any modifications. Does anybody have any idea...
Hello, I have previously run some simulations on glycine using a spinsys section I obtained from my tutor. I would now like to run some similar simulations...
Hello, I have been trying to simulate some double-rotation (DOR) NMR spectra with simpson although there seems to be a major issue. The output spectrum...
Hi everyone: I have some questions about the offset in simpson simulation. In simpson simulation, the offset was defined as w(off) ‡"IjZ. I am confused...
Hello, I have been trying to use Simpson to simulate a pulse sequence in a 13C-14N coupled system, extract density operator matrices at various points in the...
Dear developpers, I'm trying to run simpson with MPI on an heterogeneous cluster. I mean networking 5 or 6 user desktops (~30 cores) under linux with...
Hi all, I am relatively new to Simpson. I modified a Magic angle turning NMR sequence by replacing the 90 degree pulses with HS 90 pulses of Shaka et al (JMR...
Hi all As you may have noticed, we removed the minuit functions in version 3.0 because they caused instabilities and errors. I have just released an...
Dear all It is a pleasure for me to announce the release of SIMPSON version 3.1.0. This is a bug fix release that fixes a few bugs in the OC routines and for...
Hello, I am new to the SIMPSON package and would like some help in knowing how it might be possible to program adiabatic pulses in SIMPSON? Any help in this...
Hello, I come up with a couple more questions. If I put "delay 20" in the pulse sequence, the result is the same as with "delay 9999". If I put "delay 2" or...
Could you please comment on implicit acquisition employed by gcompute? Specifically, how does acquisition occur when the pulse sequence only consists of...
If I have, say, {13C 13C 1H} spin system. Is it possible to detect simultaneously multiple operators, e.g. I1p, I2p, I3x, rather than just their sum?...
Hello, I have modified the "Simplex.c" file and emailed the updated version to Professor Vosegaard. I was wondering if my message made it through. Thanks, ...
Hello SIMPSON users, Hopefully you guys can spot what I'm doing wrong here, I'm a little confused. When simulating an echo in a 14N spectrum, it only works...
Hello all, I would like to follow changes in the density matrix at various points using the "putmatrix" command, but I'm having trouble. I can print out the...
Hi everyone, I'm sorry for the very stupid question but I'm stuck and I need some helping hand... I'm simulating ROCSA on carbonyls (basing on the tar file...
Hi,dear all I try to set simpson for parallel calculation and have some questions about the installation. 1. Should all the hosts in the same lan? 2. Before...
Dear SIMPSON users It is my pleasure to announce our release of SIMPSON version 3.0. The code is now substantially faster allowing for calculations on ...
