Select a subset of atoms from a trajectory file with MDanalysis
Usage:
./select_atoms_from_dcd.py topology.[pdb,psf,crd,gro] trajectory.[dcd,xtc,trr,xyz] outfile.[dcd,npy] 'selection string'
See MDAnalysis documentation
for accepted input files for topology and trajectory.
If the output file name is with npy
extension a numpy file is outputted with
an array containing the atomic coordinates of the selected atoms. This file
format can be convenient to perform analysis on coordinates with python.
See MDAnalysis documentation
for selection syntax.
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