Description of the error
Coordination Number analysis is derived from DistanceHistogram, same as the Pair Distribution Function. For the PDF we have changed the default limits of r to go from 0 to the maximum distance allowed by the simulation box. We should make the same change for Coordination Number.
Describe the expected result
The analysis should be run using parameters which sample the distance range covered by the simulation.
Describe the actual result
Default inputs make the calculation run on distances from 1 to 10 nm in the steps of 1 nm, independent of the simulation box size. The resulting curve for small boxes is usually flat (i.e. constant as a function of r), which is not informative and not correct.
Suggested fix
The same mechanism of setting the initial values of the range of r that was used for Pair Distribution Function should be used here.
Description of the error Coordination Number analysis is derived from DistanceHistogram, same as the Pair Distribution Function. For the PDF we have changed the default limits of r to go from 0 to the maximum distance allowed by the simulation box. We should make the same change for Coordination Number.
Describe the expected result The analysis should be run using parameters which sample the distance range covered by the simulation.
Describe the actual result Default inputs make the calculation run on distances from 1 to 10 nm in the steps of 1 nm, independent of the simulation box size. The resulting curve for small boxes is usually flat (i.e. constant as a function of r), which is not informative and not correct.
Suggested fix The same mechanism of setting the initial values of the range of r that was used for Pair Distribution Function should be used here.
Additional details N/A