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DispersionCorrection::Correction Struct Reference

#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]virialTensorThe virial tensor to correct

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