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33 * Gallium Rubidium Oxygen Manganese Argon Carbon Silicon
38 double do_md_openmm(FILE *fplog,t_commrec *cr,int nfile,const t_filenm fnm[],
39 const output_env_t oenv, gmx_bool bVerbose,gmx_bool bCompact,
41 gmx_vsite_t *vsite,gmx_constr_t constr,
42 int stepout,t_inputrec *ir,
43 gmx_mtop_t *top_global,
45 t_state *state_global,
47 t_nrnb *nrnb,gmx_wallcycle_t wcycle,
48 gmx_edsam_t ed,t_forcerec *fr,
49 int repl_ex_nst, int repl_ex_nex, int repl_ex_seed,
51 real cpt_period,real max_hours,
52 const char *deviceOptions,
54 gmx_runtime_t *runtime);
56 #endif /* _MD_OPENMM_H */