BALL::MMFF94::MMFF94::Option Struct Reference
Option names. More...#include <MMFF94.h>
Static Public Attributes |
|
| static const char * | FOLDER |
| The parameters folder. |
|
| static const char * | ASSIGN_CHARGES |
| automatically assign charges to the
system (during setup) |
|
| static const char * | ASSIGN_TYPENAMES |
| automatically assign type names to
the system (during setup) |
|
| static const char * | ASSIGN_TYPES |
| automatically assign types to the
system's atoms (during setup) |
|
| static const char * | OVERWRITE_CHARGES |
| during charge assignment, overwrite
even non-zero charges |
|
| static const char * | OVERWRITE_TYPENAMES |
| during charge assignment, overwrite
even non-empty type names |
|
| static const char * | NONBONDED_CUTOFF |
| Nonbonded cutoff. |
|
| static const char * | VDW_CUTOFF |
| Van der Waals cutoff NOT YET
IMPLEMENTED! |
|
| static const char * | VDW_CUTON |
| Van der Waals cuton NOT YET
IMPLEMENTED! |
|
| static const char * | ELECTROSTATIC_CUTOFF |
| Electrostatic cutoff. |
|
| static const char * | ELECTROSTATIC_CUTON |
| Electrostatic cuton. |
|
| static const char * | DISTANCE_DEPENDENT_DIELECTRIC |
Detailed Description
Option names.Member Data Documentation
const char*
BALL::MMFF94::MMFF94::Option::NONBONDED_CUTOFF
[static] |
Nonbonded cutoff.
This value is used as cutoff radius in calculations of
nonbonded interactions. The unit of this option is
(
- See also:
- Default::NONBONDED_CUTOFF)
