This software allows users to perform statistical test to determine if a given molecular simulation is consistent with the thermodynamic ensemble it is performed in.
Right now, this is a copy of the timeseries.py put into pymbar. Would it make sense to fork out timeseries.py as a separate tool? Are there existing numpy libraries that now achieve the same thing?
checkensemble/checkensemble/checkensemble.py:1299: FutureWarning: comparison to None will result in an elementwise object comparison in the future.
if ((g == None) or (g[0]==1 and g[1]==1)):
When distributions are chosen poorly, it's very likely the ratio of the histograms will be undefined, as the denominator will be zero. This needs to be caught with a proper warning.
Hi,
I am trying to run the checkensemble.py script to check my simulation system is consistent with the nose-hoover thermostat and v-rescale. But I couldn't work it :(
After I downloaded the checkensemble:
-python checkensemble.py energy.xvg: this command doesn't work
-python checkensemble.py --help :Also this command doesn't work