table of contents
| MDINSPECT(1) | User Commands | MDINSPECT(1) |
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
| October 2020 | MDTRAJ |