xyzfit
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xyzfit: version 2.231.418d045(2020-03-01 18:49) [CATs - Conversion And Analysis Tools]
Name
xyzfit
Synopsis
xyzfit [OPTIONS] [--] ref str [out]
Description
Calculate RMSD between two molecules.
Arguments
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
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)
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| --strformat FORMAT format of superimposed molecule (Default: auto)
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| --pattern atom map between reference and superimposed molecule [num1:num2,..] or identity
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| --nofit do not fit molecules
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| -v, --verbose increase output verbosity
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| --version output version information and exit
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| -h, --help display this help and exit
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