src/gromacs/mdlib/qm_gamess.h

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  35 #ifndef GMX_MDLIB_QMGAMESS_H
  36 #define GMX_MDLIB_QMGAMESS_H
  37
  38 #include "gromacs/mdlib/qmmm.h"
  39
  40 /*! \brief
  41  * Initialize gamess datastructures.
  42  *
  43  * \param[in] cr Commrec datastructure.
  44  * \param[in] qm QM forcerec.
  45  * \param[in] mm MM part of forcerec.
  46  */
  47 void init_gamess(const t_commrec* cr, t_QMrec* qm, t_MMrec* mm);
  48
  49 /*! \brief
  50  * Run calculation with Gamess.
  51  *
  52  * \param[in] qm QM part of forcerec.
  53  * \param[in] mm MM part of forcerec.
  54  * \param[in] f  Force vector.
  55  * \param[in] fshift Force shift vector.
  56  */
  57 real call_gamess(const t_QMrec* qm, const t_MMrec* mm, rvec f[], rvec fshift[]);
  58
  59
  60 #endif