topcharges
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topcharges: version 2.231.418d045(2020-03-01 18:49) [CATs - Conversion And Analysis Tools]
Name
topcharges
Synopsis
topcharges [OPTIONS] [--] TOP OUT
Description
Manipulate with topology charges.
Arguments
| TOP topology name. If - is provided then topology is read from standard input stream.
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| OUT output file name. If - is provided then output is written to standard output stream.
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Options
| -m, --mask MASK only atoms selected according to MASK will be converted. Mutually exclusive with 'maskfile' option.
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| -f, --maskfile MASKFILE only atoms selected according to the mask will be converted. The mask specification is read from the first line of the file of name MASKFILE. This option is suitable for the specification of very long masks. Mutually exclusive with 'mask' option.
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| --getcharges get topology charges
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| --setcharges FILE set charges from FILE
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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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