#include <gromacs/mdlib/dispersioncorrection.h>

Description

Struct for returning all dispersion correction quantities.

Public Member Functions
void	correctVirial (tensor virialTensor) const
	Correct the virial tensor for the missing dispersion. More...

Public Attributes
real	virial = 0
	Scalar correction to the virial.

real	pressure = 0
	Scalar correction to the pressure.

real	energy = 0
	Correction to the energy.

real	dvdl = 0
	Correction to dH/dlambda.

Member Function Documentation

void DispersionCorrection::Correction::correctVirial ( tensor virialTensor ) const

inline

Correct the virial tensor for the missing dispersion.

Parameters

[in,out] virialTensor The virial tensor to correct

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