src/kernel/md_openmm.h

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  35 #ifndef _MD_OPENMM_H
  36 #define _MD_OPENMM_H
  37
  38 double do_md_openmm(FILE *fplog,t_commrec *cr,int nfile,const t_filenm fnm[],
  39              const output_env_t oenv, bool bVerbose,bool bCompact,
  40              int nstglobalcomm,
  41              gmx_vsite_t *vsite,gmx_constr_t constr,
  42              int stepout,t_inputrec *ir,
  43              gmx_mtop_t *top_global,
  44              t_fcdata *fcd,
  45              t_state *state_global,
  46              t_mdatoms *mdatoms,
  47              t_nrnb *nrnb,gmx_wallcycle_t wcycle,
  48              gmx_edsam_t ed,t_forcerec *fr,
  49              int repl_ex_nst,int repl_ex_seed,
  50              real cpt_period,real max_hours,
  51              const char *deviceOptions,
  52              unsigned long Flags,
  53              gmx_runtime_t *runtime);
  54
  55 #endif // _MD_OPENMM_H