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.nmetastable)])
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?
**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.nmetastable)])
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