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module add vmd
export PYTHONPATH=$PYTHONPATH:/home/schools/25-02-ML4NGP/bin/python
export PATH=/home/schools/25-02-ML4NGP/bin/cyana-3.98.15JO:/home/schools/25-02-ML4NGP/bin/python:$PATH
module add anaconda3:2024.02
conda init
source .bashrc
conda activate base
cp /home/schools/25-02-ML4NGP/NOE/exercises.tgz .
tar xzvf exercises.tgz
cd exercises
(If you open a new terminal/console, paste and execute again the first three commands)
Introduction for Task 1:
In real experimental situation, we have never complete set of distances between each pair of protons. The NOE crosspeaks are detectable for distances up to around 5 Angstrom. From these, many signal would share the
same frequency in the spectrum, and thus, assignment between signal and atom (atom pair) can be done only within some group, or not at all. Furthermore, the experimentally-derived distances contain various sources of error.
Partly, it is due to random noise, but partly due to incompletely resolved relayed transfer and partly due to different (local) dynamics influencing the cross-relaxation rate.
Let's start anyway with the unrealistic situation, where we know all the distances within 5.5 A, accurately.
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