xyzfit
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)
|
| --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
|