NEEMP:Options: Difference between revisions
No edit summary |
No edit summary |
||
| Line 1: | Line 1: | ||
This section provides a complete list of '''NEEMP''' options. | This section provides a complete list of '''NEEMP''' options. | ||
'''Generic options''' | * '''Generic options''' | ||
;<code>-h</code>, <code>--help</code> | ;<code>-h</code>, <code>--help</code> | ||
| Line 18: | Line 18: | ||
:list names of molecules for which we don't have charges or parameters loaded (mode dependent). | :list names of molecules for which we don't have charges or parameters loaded (mode dependent). | ||
'''Options specific to mode params''' | * '''Options specific to mode params''' | ||
Revision as of 11:09, 28 May 2016
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