.\" DO NOT MODIFY THIS FILE!  It was generated by help2man 1.47.16.
.TH MDINSPECT "1" "October 2020" "MDTRAJ" "User Commands"
.SH NAME
mdinspect \- sanity checking for molecular dynamics trajectories
.SH DESCRIPTION
usage: mdinspect [\-h] [\-t TOPOLOGY] [\-\-bond\-low BOND_LOW]
.IP
[\-\-bond\-high BOND_HIGH] [\-\-rmsd\-tolerance RMSD_TOLERANCE]
files [files ...]
.PP
Sanity checking for molecular dynamics trajectories. This script is currently
a work in progress. Contributions are encouraged.
.SS "positional arguments:"
.TP
files
Input trajectory file(s), in any supported format.
.SS "optional arguments:"
.TP
\fB\-h\fR, \fB\-\-help\fR
show this help message and exit
.TP
\fB\-t\fR TOPOLOGY, \fB\-\-topology\fR TOPOLOGY
Topology for the system (.prmtop/.pdb)
.TP
\fB\-\-bond\-low\fR BOND_LOW
Minimum fraction of sum of covalent radii for bonded
atoms. Default=0.4
.TP
\fB\-\-bond\-high\fR BOND_HIGH
Maximum fraction of sum of covalent radii for bonded
atoms. Default=1.2
.TP
\fB\-\-rmsd\-tolerance\fR RMSD_TOLERANCE
Maximum tolerance for percent change in RMSD.
Default=100.0