mdsetup.h File Reference

#include "gromacs/math/vectypes.h"

Description

Contains functions relevant to simulation setup in MD drivers.

Functions
void	gmx::make_local_shells (const t_commrec *cr, const t_mdatoms &md, gmx_shellfc_t *shfc)
	Gets the local shell with domain decomposition. More...
void	gmx::mdAlgorithmsSetupAtomData (const t_commrec *cr, const t_inputrec &inputrec, const gmx_mtop_t &top_global, gmx_localtop_t *top, t_forcerec *fr, ForceBuffers *force, MDAtoms *mdAtoms, Constraints *constr, VirtualSitesHandler *vsite, gmx_shellfc_t *shellfc)
	Sets atom data for several MD algorithms. More...