#include <memory>
#include <string>
#include <vector>
#include "gromacs/math/vectypes.h"
#include "gromacs/utility/basedefinitions.h"
#include "gromacs/utility/classhelpers.h"
#include "gromacs/utility/enumerationhelpers.h"
#include "gromacs/utility/real.h"
Declares structers and types needed to evaluate forces and energies for QM/MM.
- Author
- Dmitry Morozov dmitr.nosp@m.y.mo.nosp@m.rozov.nosp@m.@jyu.nosp@m..fi
-
Christian Blau blau@.nosp@m.kth..nosp@m.se
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struct | gmx::LinkFrontier |
| Helper structure with indexes of broken bonds between QM and MM Used to determine and store pair of QM and MM atoms between which chemical bond is broken. More...
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struct | gmx::QMMMParameters |
| Holding all parameters needed for QM/MM simulation. Also used for setting all default parameter values. More...
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