Gromacs
2026.0-dev-20241106-9ba7f4d
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Declares functions for tuning adjustable parameters for the nbnxn non-bonded search and interaction kernels.
Functions | |
void | gmx::increaseNstlist (FILE *fplog, t_commrec *cr, t_inputrec *ir, int nstlistOnCmdline, const gmx_mtop_t *mtop, const matrix box, real effectiveAtomDensity, bool useOrEmulateGpuForNonbondeds, const CpuInfo &cpuinfo) |
Try to increase nstlist when using the Verlet cut-off scheme. More... | |
void | gmx::setupDynamicPairlistPruning (const MDLogger &mdlog, const t_inputrec &inputrec, const gmx_mtop_t &mtop, real effectiveAtomDensity, const interaction_const_t &interactionConst, PairlistParams *listParams) |
Set up the dynamic pairlist pruning. More... | |
void | gmx::printNbnxmPressureError (const MDLogger &mdlog, const t_inputrec &inputrec, const gmx_mtop_t &mtop, real effectiveAtomDensity, const PairlistParams &listParams) |
Prints an estimate of the error in the pressure due to missing interactions. More... | |