[AMBER] pseudo-trajectory in pytraj

From: Abdul-Rashid III Sampaco <absampaco.up.edu.ph>
Date: Thu, 11 Jan 2018 01:04:17 +0800


So in cpptraj, pseudo-trajectories of covariance matrix eigenvectors can be
generated using the *modes* command, and the minimum and maximum values are
found by looking at the histogram of the corresponding components. This is
well-documented everywhere.

But can this be done in pytraj? I've tried looking for a pytraj counterpart
of the *modes* command, and all I found out is pytraj.analyze_modes, which
is not very well documented in the github pages. Maybe it can be done using
a series of different functions? I hope the pytraj developers can shed
light on this. It will be helpful to me and other people who do most of
their analysis in pytraj.

All the best,
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Received on Wed Jan 10 2018 - 09:30:03 PST
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