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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
The text was updated successfully, but these errors were encountered:
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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
The text was updated successfully, but these errors were encountered: