Gromacs
2019
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Declares the functions for generating update groups.
Functions | |
std::vector< RangePartitioning > | gmx::makeUpdateGroups (const gmx_mtop_t &mtop) |
Returns a vector with update groups for each moleculetype in mtop or an empty vector when the criteria (see below) are not satisfied. More... | |
real | gmx::computeMaxUpdateGroupRadius (const gmx_mtop_t &mtop, gmx::ArrayRef< const RangePartitioning > updateGroups, real temperature) |
Returns the maximum update group radius. More... | |