MimicUtils.h File Reference

#include <vector>
#include "gromacs/gmxpreprocess/toppush.h"
#include "gromacs/topology/block.h"
#include "gromacs/topology/topology.h"

Include dependency graph for MimicUtils.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]

mtop

Global topology object

Returns

The list of global IDs of QM atoms