You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
{{ message }}
This repository was archived by the owner on Sep 11, 2023. It is now read-only.
I have carried out MSM using pyemma, taking different order parameters as input. I have been able to obtain distinct macrostates.
I have extracted 100 structures from the different free energy minima (separable macrostates) in MSM using the following commands:**
_pcca_samples = msm.sample_by_distributions(msm.metastable_distributions, 10)
torsions_source = pyemma.coordinates.source(files, features=torsions_feat)
pyemma.coordinates.save_trajs(
torsions_source,
pcca_samples,
outfiles=['./data/pcca{}10samples.pdb'.format(n + 1)
for n in range(msm.n_metastable)])
Now, I want to know to which time slice of the initial input trajectories do these 100 structures corresponds. Is there any way to find out?