Gromacs
2022.2
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#include <stdio.h>
#include "gromacs/math/vectypes.h"
#include "gromacs/utility/arrayref.h"
#include "gromacs/utility/real.h"
This file contains declarations necessary for low-level functions for computing energies and forces for position restraints.
Functions | |
void | posres_wrapper (t_nrnb *nrnb, const InteractionDefinitions &idef, const struct t_pbc *pbc, const rvec *x, gmx_enerdata_t *enerd, gmx::ArrayRef< const real > lambda, const t_forcerec *fr, gmx::ForceWithVirial *forceWithVirial) |
Helper function that wraps calls to posres. | |
void | posres_wrapper_lambda (struct gmx_wallcycle *wcycle, const t_lambda *fepvals, const InteractionDefinitions &idef, const struct t_pbc *pbc, const rvec x[], gmx_enerdata_t *enerd, gmx::ArrayRef< const real > lambda, const t_forcerec *fr) |
Helper function that wraps calls to posres for free-energy pertubation. | |
void | fbposres_wrapper (t_nrnb *nrnb, const InteractionDefinitions &idef, const struct t_pbc *pbc, const rvec *x, gmx_enerdata_t *enerd, const t_forcerec *fr, gmx::ForceWithVirial *forceWithVirial) |
Helper function that wraps calls to fbposres for free-energy perturbation. | |