Gromacs: src/gromacs/listed-forces/disre.h File Reference

Declares functions for handling distance restraints.

void  init_disres (FILE *fplog, const gmx_mtop_t *mtop, t_inputrec *ir, const t_commrec *cr, t_fcdata *fcd, t_state *state, gmx_bool bIsREMD)   Initiates *fcd data. More…  
void  calc_disres_R_6 (const t_commrec *cr, int nfa, const t_iatom *fa, const rvec *x, const t_pbc *pbc, t_fcdata *fcd, history_t *hist)   Calculates r and r^-3 (inst. and time averaged) for all pairs and the ensemble averaged r^-6 (inst. and time averaged) for all restraints.  
void  update_disres_history (t_fcdata *fcd, history_t *hist)   Copies the new time averages that have been calculated in calc_disres_R_6.  

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