Xyzfit: Difference between revisions
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Navigation: [[Documentation]] / [[Commands]] / [[xyzfit]] | Navigation: [[Documentation]] / [[Commands]] / [[xyzfit]] | ||
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<div style="text-align: center">xyzfit: version 2. | <div style="text-align: center">xyzfit: version 2.204.c62bd73(2018-07-04 10:11) [CATs - Conversion And Analysis Tools]</div>'''Name''' | ||
<span style="margin-left: 15px;">xyzfit</span> | <span style="margin-left: 15px;">xyzfit</span> | ||
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<p style="text-indent: 1em; text-align: justify;">Calculate RMSD between two molecules.</p> | <p style="text-indent: 1em; text-align: justify;">Calculate RMSD between two molecules.</p> | ||
ref - name of reference molecule file or - for input from standard input stream<br />str - name of super-imposed molecule file or - for input from standard input stream<br />out - super-imposed structure< | '''Arguments''' | ||
<div style="margin-left: 2em;">ref - name of reference molecule file or - for input from standard input stream<br />str - name of super-imposed molecule file or - for input from standard input stream<br />out - super-imposed structure</div> | |||
'''Options''' | '''Options''' | ||
Revision as of 09:20, 4 July 2018
Navigation: Documentation / Commands / xyzfit
xyzfit: version 2.204.c62bd73(2018-07-04 10:11) [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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