Hello Amber community,
Is it possible in cpptraj to do processing on only a subset of mdcrd
frames, with that subset determined by the output of a previous command?
For example, I would like to load an mdcrd, calculate the phi or chi
dihedral and then perform secstruct and hbond analysis on a subset of
frames that fall within a certain dihedral range. Another option would be
to just create a new 'sub-trajectory' with frames that fit the dihedral
range, but per Amber manual I can only specify the start/end frames to
trajout, not an array of frame numbers.
Presently I am doing such post-processing by printing out the entire series
data and then running the statistics in python, but that is proving to be
cumbersome and lacks the full information that gets printed out in the
summary files for the whole trajectory.
Thank you,
Eugene Yedvabny
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Received on Tue May 06 2014 - 14:00:02 PDT
