Gromacs
2020.1
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This module contains code that implements mdrun.
Namespaces | |
gmx | |
Generic GROMACS namespace. | |
Classes | |
class | gmx::Mdrunner |
Runner object for supporting setup and execution of mdrun. More... | |
class | gmx::MdrunnerBuilder |
Build a gmx::Mdrunner. More... | |
class | gmx::SimulationContext |
Simulation environment and configuration. More... | |
Files | |
file | legacymdrunoptions.cpp |
This file declares helper functionality for legacy option handling for mdrun. | |
file | legacymdrunoptions.h |
This file declares helper functionality for legacy option handling for mdrun. | |
file | md.cpp |
Implements the integrator for normal molecular dynamics simulations. | |
file | mdmodules.h |
Declares gmx::MDModules. | |
file | mimic.cpp |
Declares the loop for MiMiC QM/MM. | |
file | minimize.cpp |
This file defines integrators for energy minimization. | |
file | replicaexchange.cpp |
Implements the replica exchange routines. | |
file | replicaexchange.h |
Declares the routines for replica exchange. | |
file | rerun.cpp |
Implements the loop for simulation reruns. | |
file | runner.cpp |
Implements the MD runner routine calling all integrators. | |
file | runner.h |
Declares the routine running the inetgrators. | |
file | simulationcontext.h |
Provide ways for client code to own simulation resources. | |
file | tpi.cpp |
This file defines the integrator for test particle insertion. | |
file | mdrun.cpp |
This file implements mdrun. | |