#include <BALL/MOLMEC/AMBER/amber.h>
Option names
Definition at line 42 of file amber.h.
§ ASSIGN_CHARGES
const char* BALL::AmberFF::Option::ASSIGN_CHARGES |
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automatically assign charges to the system (during setup)
Definition at line 84 of file amber.h.
§ ASSIGN_TYPENAMES
const char* BALL::AmberFF::Option::ASSIGN_TYPENAMES |
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automatically assign type names to the system (during setup)
Definition at line 88 of file amber.h.
§ ASSIGN_TYPES
const char* BALL::AmberFF::Option::ASSIGN_TYPES |
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automatically assign types to the system's atoms (during setup)
Definition at line 92 of file amber.h.
§ DISTANCE_DEPENDENT_DIELECTRIC
const char* BALL::AmberFF::Option::DISTANCE_DEPENDENT_DIELECTRIC |
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use of distance dependent dielectric constant
Definition at line 80 of file amber.h.
§ ELECTROSTATIC_CUTOFF
const char* BALL::AmberFF::Option::ELECTROSTATIC_CUTOFF |
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§ ELECTROSTATIC_CUTON
const char* BALL::AmberFF::Option::ELECTROSTATIC_CUTON |
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§ FILENAME
const char* BALL::AmberFF::Option::FILENAME |
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§ NONBONDED_CUTOFF
const char* BALL::AmberFF::Option::NONBONDED_CUTOFF |
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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)
Definition at line 52 of file amber.h.
§ OVERWRITE_CHARGES
const char* BALL::AmberFF::Option::OVERWRITE_CHARGES |
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during charge assignment, overwrite even non-zero charges
Definition at line 96 of file amber.h.
§ OVERWRITE_TYPENAMES
const char* BALL::AmberFF::Option::OVERWRITE_TYPENAMES |
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during charge assignment, overwrite even non-empty type names
Definition at line 100 of file amber.h.
§ SCALING_ELECTROSTATIC_1_4
const char* BALL::AmberFF::Option::SCALING_ELECTROSTATIC_1_4 |
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1-4 electrostatic interaction scaling factor.
Definition at line 76 of file amber.h.
§ SCALING_VDW_1_4
const char* BALL::AmberFF::Option::SCALING_VDW_1_4 |
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1-4 vdw interaction scaling factor.
Definition at line 72 of file amber.h.
§ VDW_CUTOFF
const char* BALL::AmberFF::Option::VDW_CUTOFF |
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Van der Waals cutoff
Definition at line 56 of file amber.h.
§ VDW_CUTON
const char* BALL::AmberFF::Option::VDW_CUTON |
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Van der Waals cuton
Definition at line 60 of file amber.h.