mdinspect1
Sanity checking for molecular dynamics trajectories
Overview
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
Releases
Unchanged in 3 releases since Debian 11 (Bullseye).