EE_TI_CHANGE_INFO Struct Reference

#include <run_control.h>

List of all members.

Public Attributes
int	NUMBER
	A user-defined number; not the order found in the file.
char *	COMMENT
	Free-form user comment about this change.
char *	CHANGE_BY_WHICH
	How to make the change, e.g.,RESIDUE_TYPE NOT-SOLVENT.
char *	SOLVENT_ID
	List of residues to consider as solvent.
char *	RESIDUE_LIST
	List of residues to consider.
char *	ATOM_LIST
	List of atoms to consider.
char *	CHANGE_TYPE
	how to change the numbers (ABSOLUTE, FRACTION, etc.)
double	CHANGE_QUANT
	Meaning will depend on the value in CHANGE_TYPE.

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Detailed Description

This moves to amber.h eventually. It will be used generally for TI calcs. Contains information on which charges to change and how to change them.

Definition at line 29 of file run_control.h.

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Member Data Documentation

char* EE_TI_CHANGE_INFO::ATOM_LIST

List of atoms to consider.

Definition at line 35 of file run_control.h.

char* EE_TI_CHANGE_INFO::CHANGE_BY_WHICH

How to make the change, e.g.,RESIDUE_TYPE NOT-SOLVENT.

Definition at line 32 of file run_control.h.

double EE_TI_CHANGE_INFO::CHANGE_QUANT

Meaning will depend on the value in CHANGE_TYPE.

Definition at line 37 of file run_control.h.

char* EE_TI_CHANGE_INFO::CHANGE_TYPE

how to change the numbers (ABSOLUTE, FRACTION, etc.)

Definition at line 36 of file run_control.h.

char* EE_TI_CHANGE_INFO::COMMENT

Free-form user comment about this change.

Definition at line 31 of file run_control.h.

int EE_TI_CHANGE_INFO::NUMBER

A user-defined number; not the order found in the file.

Definition at line 30 of file run_control.h.

char* EE_TI_CHANGE_INFO::RESIDUE_LIST

List of residues to consider.

Definition at line 34 of file run_control.h.

char* EE_TI_CHANGE_INFO::SOLVENT_ID

List of residues to consider as solvent.

Definition at line 33 of file run_control.h.

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The documentation for this struct was generated from the following file:

• inc/AMBER/run_control.h