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When calculating dt, the value for nsteps is read from online_analysis_interval which is incorrect.
dt
nsteps
online_analysis_interval
See:
openfe_analysis/src/openfe_analysis/reader.py
Lines 23 to 29 in 484938b
Instead it should just be calculated from the move value in the same way we do for timestep.
move
timestep
I.e.
for line in nc_dataset.groups['mcmc_moves']['move0'][0].split('\n'): if lline.split(':')[0] == 'n_steps': nsteps = int(line.split(':')[1])
The text was updated successfully, but these errors were encountered:
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When calculating
dt
, the value fornsteps
is read fromonline_analysis_interval
which is incorrect.See:
openfe_analysis/src/openfe_analysis/reader.py
Lines 23 to 29 in 484938b
Instead it should just be calculated from the
move
value in the same way we do fortimestep
.I.e.
The text was updated successfully, but these errors were encountered: