Metadynamics on a bond between two atoms. More...

#include <Metadynamics.h>

Public Member Functions
void	initialize ()
	initialize potential, including load from file if specified

void	save ()
	save current bias potential to file if specified

double	energyAndGrad (const GridInfo &gInfo, std::vector< Atom > &atoms)

Public Attributes
int	iSp1

int	at1
	species-name and 0-based index of first atom

int	iSp2

int	at2
	species-name and 0-based index of second atom

double	resolution
	spatial resolution of bias potential in bohrs

double	energy_per_step
	integral of energy in Eh-a0 added to bias potential profile each time step

string	state_filename
	file name to load/save bias potential from

diagMatrix	potential
	bias potential accumulated during metadynamics (in Hartrees)

Detailed Description

Metadynamics on a bond between two atoms.

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

Public Member Functions