DOKK / manpages / debian 12 / python3-mdtraj / mdinspect.1.en
MDINSPECT(1) User Commands MDINSPECT(1)

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.

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

show this help message and exit
Topology for the system (.prmtop/.pdb)
Minimum fraction of sum of covalent radii for bonded atoms. Default=0.4
Maximum fraction of sum of covalent radii for bonded atoms. Default=1.2
Maximum tolerance for percent change in RMSD. Default=100.0
October 2020 MDTRAJ