Gromacs  2020.3
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Functions
updategroups.h File Reference
#include <vector>
#include "gromacs/utility/arrayref.h"
#include "gromacs/utility/real.h"
+ Include dependency graph for updategroups.h:

Description

Declares the functions for generating update groups.

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

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...