Hi all,
I am trying to calculate the pucker of a sugar ring using pytraj.
While using ptraj (not pytraj) I can specify to calculate the 'theta'
values. Does this option not exist in pytraj?
I only seem to get 1 array of values (which I assume is the phi values)
while running pucker using pytraj.
The code I am using reads as follows:
import pytraj as pt
traj=pt.iterload(aligned_file,top=top_file,stride=500)
pucker_data = pt.pucker(traj, pucker_mask=("C1", "C2", "C3", "C4", "C5",
"O5"),resrange=[213],range360=True,method='cremer')
pucker_data is a single numpy array.
Anybody else also encounter a similar problem? Any help will be much
appreciated.
Thank you.
Vivek
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Received on Mon Apr 30 2018 - 11:30:02 PDT
