sander_pmemd_MD_control_info Struct Reference

#include <run_control.h>

Collaboration diagram for sander_pmemd_MD_control_info:

List of all members.

Public Attributes
char *	Title
	The title of the run.
sander_pmemd_cntrl	SPC
	Control list for the run.
int	use_SPE
	include ewald info if 0; don't if 1
sander_pmemd_ewald	SPE
int	nSPNWT
	number of wt change info sets to include (none if 0)
sander_pmemd_nmropt_wt_change	SPNWT
	entries in the "&wt" section for nmropt

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Detailed Description

Contains information pertinent to a sander/pmemd run. Currently, in the interest of time, I'm only writing it to contain the pieces I typically use in a run. The rest can be added later as these structs are easily extensible.

Definition at line 185 of file run_control.h.

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Member Data Documentation

int sander_pmemd_MD_control_info::nSPNWT

number of wt change info sets to include (none if 0)

Definition at line 190 of file run_control.h.

sander_pmemd_cntrl sander_pmemd_MD_control_info::SPC

Control list for the run.

Definition at line 187 of file run_control.h.

sander_pmemd_ewald sander_pmemd_MD_control_info::SPE

Definition at line 189 of file run_control.h.

sander_pmemd_nmropt_wt_change sander_pmemd_MD_control_info::SPNWT

entries in the "&wt" section for nmropt

Definition at line 191 of file run_control.h.

char* sander_pmemd_MD_control_info::Title

The title of the run.

Definition at line 186 of file run_control.h.

int sander_pmemd_MD_control_info::use_SPE

include ewald info if 0; don't if 1

Definition at line 188 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