Gromacs  2016.4
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Macros Groups Pages
Functions
position-restraints.h File Reference
#include <stdio.h>
#include "gromacs/math/vectypes.h"
#include "gromacs/utility/real.h"
+ Include dependency graph for position-restraints.h:

Description

This file contains declarations necessary for low-level functions for computing energies and forces for position restraints.

Author
Mark Abraham mark..nosp@m.j.ab.nosp@m.raham.nosp@m.@gma.nosp@m.il.co.nosp@m.m

Functions

void posres_wrapper (t_nrnb *nrnb, const t_idef *idef, const struct t_pbc *pbc, const rvec x[], gmx_enerdata_t *enerd, real *lambda, t_forcerec *fr)
 Helper function that wraps calls to posres.
 
void posres_wrapper_lambda (struct gmx_wallcycle *wcycle, const t_lambda *fepvals, const t_idef *idef, const struct t_pbc *pbc, const rvec x[], gmx_enerdata_t *enerd, real *lambda, t_forcerec *fr)
 Helper function that wraps calls to posres for free-energy pertubation.
 
void fbposres_wrapper (t_nrnb *nrnb, const t_idef *idef, const struct t_pbc *pbc, const rvec x[], gmx_enerdata_t *enerd, t_forcerec *fr)
 Helper function that wraps calls to fbposres for free-energy perturbation.