NEEMP:Options

This section provides a complete list of NEEMP options.

• Generic options

-h, --help

display help page and exit.

--version

display version information and exit.

--max-threads N

use up to N threads to solve EEM system in parallel.

-m, ;--mode

set mode for NEEMP. Valid choices are: info, params, charges, cross, cover (required).

--sdf-file FILE

define the structural SDF file (required).

--atom-types-by METHOD

classify atoms according to the METHOD. Valid choices are: Element, ElemBond.

--list-omitted-molecules

list names of molecules for which we don't have charges or parameters loaded (mode dependent).

• Options specific to mode params