NAME

       mdinspect - sanity checking for molecular dynamics trajectories

DESCRIPTION

       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.

   positional arguments:
       files  Input trajectory file(s), in any supported format.

   optional arguments:
       -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