include/qmmm.h

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  38
  39 #ifndef _QMMM_h
  40 #define _QMMM_h
  41 #include "visibility.h"
  42 #include "typedefs.h"
  43 #include "pbc.h"
  44 #include "network.h"
  45 #include "tgroup.h"
  46
  47 #ifdef __cplusplus
  48 extern "C" {
  49 #endif
  50
  51 void atomic_number(int nr, char ***atomtype, int *nucnum);
  52
  53 t_QMMMrec *mk_QMMMrec(void);
  54 /* allocates memory for QMMMrec */
  55
  56 GMX_LIBMD_EXPORT
  57 void init_QMMMrec(t_commrec *cr,
  58                          matrix box,
  59                          gmx_mtop_t *mtop,
  60                          t_inputrec *ir,
  61                          t_forcerec *fr);
  62
  63 /* init_QMMMrec initializes the QMMM record. From
  64  * topology->atoms.atomname and topology->atoms.atomtype the atom
  65  * names and types are read; from inputrec->QMcharge
  66  * resp. inputrec->QMmult the nelecs and multiplicity are determined
  67  * and md->cQMMM gives numbers of the MM and QM atoms
  68  */
  69
  70 void update_QMMMrec(t_commrec *cr,
  71                            t_forcerec *fr,
  72                            rvec x[],
  73                            t_mdatoms *md,
  74                            matrix box,
  75                            gmx_localtop_t *top);
  76
  77 /* update_QMMMrec fills the MM stuff in QMMMrec. The MM atoms are
  78  * taken froom the neighbourlists of the QM atoms. In a QMMM run this
  79  * routine should be called at every step, since it updates the MM
  80  * elements of the t_QMMMrec struct.
  81  */
  82
  83 real calculate_QMMM(t_commrec *cr,
  84                            rvec x[], rvec f[],
  85                            t_forcerec *fr,
  86                            t_mdatoms *md);
  87
  88 /* QMMM computes the QM forces. This routine makes either function
  89  * calls to gmx QM routines (derived from MOPAC7 (semi-emp.) and MPQC
  90  * (ab initio)) or generates input files for an external QM package
  91  * (listed in QMMMrec.QMpackage). The binary of the QM package is
  92  * called by system().
  93  */
  94
  95 #ifdef __cplusplus
  96 }
  97 #endif
  98
  99 #endif  /* _QMMM_h */
 100