BALL 1.5.0
Loading...
Searching...
No Matches
Static Public Attributes | List of all members
BALL::PeriodicBoundary::Option Struct Reference

#include <BALL/MOLMEC/COMMON/periodicBoundary.h>

Static Public Attributes

static const char * PERIODIC_BOX_LOWER
 Vector containing the lower corner of the box.
 
static const char * PERIODIC_BOX_UPPER
 Vector containing the upper corner of the box.
 
static const char * PERIODIC_BOX_ENABLED
 Bool that indicates whether periodic boundary is enabled or not.
 
static const char * PERIODIC_BOX_DISTANCE
 Minimum distance between solute molecules and the box in Angstrom.
 
static const char * PERIODIC_BOX_ADD_SOLVENT
 Flag to initiate the addition of solvent to the box.
 
static const char * PERIODIC_BOX_SOLVENT_FILE
 
static const char * PERIODIC_BOX_SOLVENT_SOLUTE_DISTANCE
 
static const char * PERIODIC_WATER_FILE
 

Detailed Description

Definition at line 56 of file periodicBoundary.h.

Member Data Documentation

◆ PERIODIC_BOX_ADD_SOLVENT

const char* BALL::PeriodicBoundary::Option::PERIODIC_BOX_ADD_SOLVENT
static

Flag to initiate the addition of solvent to the box.

Definition at line 71 of file periodicBoundary.h.

◆ PERIODIC_BOX_DISTANCE

const char* BALL::PeriodicBoundary::Option::PERIODIC_BOX_DISTANCE
static

Minimum distance between solute molecules and the box in Angstrom.

Definition at line 68 of file periodicBoundary.h.

◆ PERIODIC_BOX_ENABLED

const char* BALL::PeriodicBoundary::Option::PERIODIC_BOX_ENABLED
static

Bool that indicates whether periodic boundary is enabled or not.

Definition at line 65 of file periodicBoundary.h.

◆ PERIODIC_BOX_LOWER

const char* BALL::PeriodicBoundary::Option::PERIODIC_BOX_LOWER
static

Vector containing the lower corner of the box.

Definition at line 59 of file periodicBoundary.h.

◆ PERIODIC_BOX_SOLVENT_FILE

const char* BALL::PeriodicBoundary::Option::PERIODIC_BOX_SOLVENT_FILE
static

Name of the file containing the solvent. This file should contain an equilibrated box of the solvent in the HyperChem format.

Definition at line 77 of file periodicBoundary.h.

◆ PERIODIC_BOX_SOLVENT_SOLUTE_DISTANCE

const char* BALL::PeriodicBoundary::Option::PERIODIC_BOX_SOLVENT_SOLUTE_DISTANCE
static

Minimum distance between solvent and solute for added solvent.

Definition at line 81 of file periodicBoundary.h.

◆ PERIODIC_BOX_UPPER

const char* BALL::PeriodicBoundary::Option::PERIODIC_BOX_UPPER
static

Vector containing the upper corner of the box.

Definition at line 62 of file periodicBoundary.h.

◆ PERIODIC_WATER_FILE

const char* BALL::PeriodicBoundary::Option::PERIODIC_WATER_FILE
static

Filename for the default solvent.

Definition at line 85 of file periodicBoundary.h.