src/gromacs/mdlib/qm_orca.h

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  35 #include "gromacs/mdlib/qmmm.h"
  36
  37 #ifndef GMX_MDLIB_QM_ORCA_H
  38 #    define GMX_MDLIB_QM_ORCA_H
  39
  40 void init_orca(t_QMrec* qm);
  41
  42 real call_orca(const t_QMMMrec* qmmm, t_QMrec* qm, t_MMrec* mm, rvec f[], rvec fshift[]);
  43
  44 #endif