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Functions
#include "gromacs/math/vectypes.h"
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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 *ir, 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...