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How to get information from macrostates after constructing MSM in pyemma #1605

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dulalmondal123 opened this issue Jun 27, 2023 · 0 comments

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@dulalmondal123
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**Dear Experts,

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?

Thank you In advance
Dulal Mondal

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