src/kernel/md_openmm.h

   1 #ifndef _MD_OPENMM_H
   2 #define _MD_OPENMM_H
   3
   4 double do_md_openmm(FILE *fplog,t_commrec *cr,int nfile,const t_filenm fnm[],
   5              const output_env_t oenv, bool bVerbose,bool bCompact,
   6              int nstglobalcomm,
   7              gmx_vsite_t *vsite,gmx_constr_t constr,
   8              int stepout,t_inputrec *ir,
   9              gmx_mtop_t *top_global,
  10              t_fcdata *fcd,
  11              t_state *state_global,
  12              t_mdatoms *mdatoms,
  13              t_nrnb *nrnb,gmx_wallcycle_t wcycle,
  14              gmx_edsam_t ed,t_forcerec *fr,
  15              int repl_ex_nst,int repl_ex_seed,
  16              real cpt_period,real max_hours,
  17              const char *deviceOptions,
  18              unsigned long Flags,
  19              gmx_runtime_t *runtime);
  20
  21 #endif // _MD_OPENMM_H