xyzfit

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xyzfit: version 2.203.4878adb(2018-07-03 23:15) [CATs - Conversion And Analysis Tools]

Name

xyzfit

Synopsis

xyzfit [OPTIONS] [--] ref str [out]

Description

Calculate RMSD between two molecules.

ref - name of reference molecule file or - for input from standard input stream
str - name of super-imposed molecule file or - for input from standard input stream
out - super-imposed structure

Options

--refformat FORMAT format of reference molecule (Default: auto)

--strformat FORMAT format of superimposed molecule (Default: auto)

--pattern atom map between reference and superimposed molecule [num1:num2,..] or identity

--nofit do not fit molecules

-v, --verbose increase output verbosity

--version output version information and exit

-h, --help display this help and exit