Closed RudolfWeeber closed 3 years ago
We need to add some documentation for the tutors mentoring the tutorials. I suggest we use simple markdown files for these instructions. Would doc/tutorials/01-lennard_jones/NotesForTutor.md
be the right place to put this? We should then unify this for all tutorials...
A note on the values for the density/temperature:
The working RDF comparison is now in 697bda0e.
What is still to do:
[ ] MSD / diffusion coefficient
[x] Energy / error estimate plus long-range contribution -> compare with energy in Verlet's 1967 paper
After offline discussion with various ICP members we decided to remove the MSD part in the LJ tutorial because
The working tutorial is in c9e2817c and 0d7726a1 fixes the test cases.
Remaining todo:
[ ] add useful test for the RDF (current one did not detect visible differences) [ ] add test for the potential energy/particle
Concerning the RDF, you can simply reduce the test tolerance from 2.5% to e.g. 0.5%, or lower, depending on well the ESPResSo RDF agrees with the paper.
the overlap removal should be done using steepest descent
the odd indexing
in the sampling loop needs to be changed to zero-based
The tutorial assumes without justification that the energy time series is uncorrelated. At the very least, an acf of the data needs to be plotted so the auto-corrleaiton time can be read visually. It needs to be stated that the effective sample count in the error calculation is for a minimum sampling distance of two auto-correlation times. I don't think, we need to do the full underlying math in the first tutorial.
The concept of observables and accumulators needs to be explained in 1-2 sentenes.