#include <BALL/MOLMEC/CHARMM/charmm.h>
Options names
Definition at line 40 of file charmm.h.
§ ASSIGN_CHARGES
const char* BALL::CharmmFF::Option::ASSIGN_CHARGES |
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automatically assign charges to the system (during setup)
Definition at line 94 of file charmm.h.
§ ASSIGN_TYPENAMES
const char* BALL::CharmmFF::Option::ASSIGN_TYPENAMES |
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automatically assign type names to the system (during setup)
Definition at line 98 of file charmm.h.
§ ASSIGN_TYPES
const char* BALL::CharmmFF::Option::ASSIGN_TYPES |
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automatically assign types to the system's atoms (during setup)
Definition at line 102 of file charmm.h.
§ DISTANCE_DEPENDENT_DIELECTRIC
const char* BALL::CharmmFF::Option::DISTANCE_DEPENDENT_DIELECTRIC |
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use of distance dependent dielectric constant
Definition at line 90 of file charmm.h.
§ ELECTROSTATIC_CUTOFF
const char* BALL::CharmmFF::Option::ELECTROSTATIC_CUTOFF |
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§ ELECTROSTATIC_CUTON
const char* BALL::CharmmFF::Option::ELECTROSTATIC_CUTON |
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§ FILENAME
const char* BALL::CharmmFF::Option::FILENAME |
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The parameter file name. The default is parm19_eef1.ini
which means that EEF1 is the default parameterization.
Definition at line 46 of file charmm.h.
§ NONBONDED_CUTOFF
const char* BALL::CharmmFF::Option::NONBONDED_CUTOFF |
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Nonbonded cutoff
Definition at line 50 of file charmm.h.
§ OVERWRITE_CHARGES
const char* BALL::CharmmFF::Option::OVERWRITE_CHARGES |
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during charge assignment, overwrite even non-zero charges
Definition at line 106 of file charmm.h.
§ OVERWRITE_TYPENAMES
const char* BALL::CharmmFF::Option::OVERWRITE_TYPENAMES |
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during charge assignment, overwrite even non-empty type names
Definition at line 110 of file charmm.h.
§ SCALING_ELECTROSTATIC_1_4
const char* BALL::CharmmFF::Option::SCALING_ELECTROSTATIC_1_4 |
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1-4 electrostatic interaction scaling factor.
Definition at line 86 of file charmm.h.
§ SCALING_VDW_1_4
const char* BALL::CharmmFF::Option::SCALING_VDW_1_4 |
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1-4 vdw interaction scaling factor.
Definition at line 78 of file charmm.h.
§ SOLVATION_CUTOFF
const char* BALL::CharmmFF::Option::SOLVATION_CUTOFF |
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§ SOLVATION_CUTON
const char* BALL::CharmmFF::Option::SOLVATION_CUTON |
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§ USE_EEF1
const char* BALL::CharmmFF::Option::USE_EEF1 |
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Use EEF1 solvation method.
Definition at line 82 of file charmm.h.
§ VDW_CUTOFF
const char* BALL::CharmmFF::Option::VDW_CUTOFF |
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Van der Waals cutoff
Definition at line 54 of file charmm.h.
§ VDW_CUTON
const char* BALL::CharmmFF::Option::VDW_CUTON |
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Van der Waals cuton
Definition at line 58 of file charmm.h.