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