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Functions
utilities.h File Reference
#include <vector>
+ Include dependency graph for utilities.h:

Description

Provides utility functions for MiMiC QM/MM.

Author
Viacheslav Bolnykh v.bol.nosp@m.nykh.nosp@m.@hpc-.nosp@m.leap.nosp@m..eu

Functions

std::vector< int > genQmmmIndices (const gmx_mtop_t &mtop)
 Generates the list of QM atoms. More...
 

Function Documentation

std::vector<int> genQmmmIndices ( const gmx_mtop_t &  mtop)

Generates the list of QM atoms.

This function generates vector containing global IDs of QM atoms based on the information stored in the QM/MM group (egcQMMM)

Parameters
[in]mtopGlobal topology object
Returns
The list of global IDs of QM atoms