Dear Charles and xplor-nih users,
I am using xplor-nih ( Xplor-nih version used 2.21, system RedHat
Linux 8.0 )
for ensemble-based structure calculation of Intrinsic disordered
protein and I have several problems:
1. Setting threads during parallel calculation
I had used the following command to set threads per node:
xplor -py ensemble.py -o 1.out -parallel -machines machinefile
-num_threads 2
After generating the extended structure, there were always 4
threads (the ensemble size is 4) threads per node, while we have only
two CPUs per node. How to set threads number so that there are 2
threads per node?
2. ShapePot and RAPPot
According to the paper [C.D. Schwieters et al. Progr. NMR Spectr.
48, 47-62 (2006)], the function of ShapePot and RAPPot were to help
refinement calculations converge. Are they necessary or optional for
ensemble-based calculation?
Thanks,
YunLin
