Man page - mdinspect(1)

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Package: python3-mdtraj
apt-get install python3-mdtraj

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mdinspect - sanity checking for molecular dynamics trajectories

usage: mdinspect [-h] [-t TOPOLOGY] [--bond-low BOND_LOW]

[--bond-high BOND_HIGH] [--rmsd-tolerance RMSD_TOLERANCE] files [files ...]

Sanity checking for molecular dynamics trajectories. This script is currently a work in progress. Contributions are encouraged.

files

Input trajectory file(s), in any supported format.

-h , --help

show this help message and exit

-t TOPOLOGY, --topology TOPOLOGY

Topology for the system (.prmtop/.pdb)

--bond-low BOND_LOW

Minimum fraction of sum of covalent radii for bonded atoms. Default=0.4

--bond-high BOND_HIGH

Maximum fraction of sum of covalent radii for bonded atoms. Default=1.2

--rmsd-tolerance RMSD_TOLERANCE

Maximum tolerance for percent change in RMSD. Default=100.0