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multicharge(1)

Name

multicharge - Atomic partial charge model.

Synopsis

multicharge [options] input

Description

Electronegativity equilibration model for atomic partial charges.

Options

-m, -model, --model model

Choose the charge model (eeq or eeqbc)

-i, -input, --input format

Hint for the format of the input file

-c, -charge, --charge value

Provide the molecular charge

-g, -grad, --grad

Evaluate molecular gradient and virial

-j, -json, --json

Provide output in JSON format to the file 'multicharge.json'

-v, -version, --version

Print program version and exit

-h, -help, --help

Show this help message