mdinspect(1)
sanity checking for molecular dynamics trajectories
Description
MDINSPECT
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