computemultibodycutoffs.h File Reference

#include "gromacs/math/vectypes.h"

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Description

This file declares the function for computing the required cutoff distance for inter-domain multi-body interactions, when those exist.

Author

Berk Hess hess@.nosp@m.kth..nosp@m.se

Classes
class	gmx::ArrayRef< typename >
	STL-like interface to a C array of T (or part of a std container of T). More...

Functions
void	dd_bonded_cg_distance (const gmx::MDLogger &mdlog, const gmx_mtop_t &mtop, const t_inputrec &ir, gmx::ArrayRef< const gmx::RVec > x, const matrix box, gmx::DDBondedChecking ddBondedChecking, real *r_2b, real *r_mb)
	Calculate the maximum distance involved in 2-body and multi-body bonded interactions.