freeenergy.cpp File Reference

#include "gmxpre.h"
#include "freeenergy.h"
#include <memory>
#include <numeric>
#include "gromacs/mdrun/replicaexchange.h"
#include "gromacs/mdtypes/awh_params.h"
#include "gromacs/mdtypes/inputrec.h"
#include "gromacs/mdtypes/md_enums.h"

Include dependency graph for freeenergy.cpp:

Description

Defines helper functions for mdrun pertaining to free energy calculations.

Author

Pascal Merz pasca.nosp@m.l.me.nosp@m.rz@me.nosp@m..com

Functions
int	gmx::computeFepPeriod (const t_inputrec &inputrec, const ReplicaExchangeParameters &replExParams)
	Compute the period at which FEP calculation is performed. More...