OpenMM: added combination rule check, disabled restraint check for now as it's buggy
[gromacs/qmmm-gamess-us.git] / src / kernel / compute_io.h
blob6cf2853868f79eba9d7c1a1373f6ebf6fe014a01
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36 #ifndef _compute_io_h
37 #define _compute_io_h
39 #include "typedefs.h"
41 extern double compute_io(t_inputrec *ir,int natoms,gmx_groups_t *groups,
42 int nrener,int nrepl);
43 /* Return total output to be written from this simulation. */
45 #endif /* _compute_io_h */