#include <BALL/MOLMEC/MMFF94/MMFF94.h>
Default values for MMFF94 options.
Definition at line 116 of file MMFF94.h.
§ ASSIGN_CHARGES
const bool BALL::MMFF94::Default::ASSIGN_CHARGES |
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automatically assign charges to the system (during setup)
Definition at line 124 of file MMFF94.h.
§ ASSIGN_TYPENAMES
const bool BALL::MMFF94::Default::ASSIGN_TYPENAMES |
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automatically assign type names to the system (during setup)
Definition at line 128 of file MMFF94.h.
§ ASSIGN_TYPES
const bool BALL::MMFF94::Default::ASSIGN_TYPES |
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automatically assign types to the system's atoms (during setup)
Definition at line 132 of file MMFF94.h.
§ DISTANCE_DEPENDENT_DIELECTRIC
const bool BALL::MMFF94::Default::DISTANCE_DEPENDENT_DIELECTRIC |
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§ ELECTROSTATIC_CUTOFF
const float BALL::MMFF94::Default::ELECTROSTATIC_CUTOFF |
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§ ELECTROSTATIC_CUTON
const float BALL::MMFF94::Default::ELECTROSTATIC_CUTON |
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§ FOLDER
const char* BALL::MMFF94::Default::FOLDER |
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§ NONBONDED_CUTOFF
const float BALL::MMFF94::Default::NONBONDED_CUTOFF |
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§ OVERWRITE_CHARGES
const bool BALL::MMFF94::Default::OVERWRITE_CHARGES |
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during charge assignment, overwrite even non-zero charges
Definition at line 136 of file MMFF94.h.
§ OVERWRITE_TYPENAMES
const bool BALL::MMFF94::Default::OVERWRITE_TYPENAMES |
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during charge assignment, overwrite even non-empty type names
Definition at line 140 of file MMFF94.h.
§ VDW_CUTOFF
const float BALL::MMFF94::Default::VDW_CUTOFF |
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§ VDW_CUTON
const float BALL::MMFF94::Default::VDW_CUTON |
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