MD restraints

Collaboration diagram for MD restraints:

Description

Apply restraints during MD integration.

The classes here are available through the public API. To write a restraint plugin, implement gmx::IRestraintPotential with a calculation method that produces a PotentialPointData for each site to which MD forces will be applied.

Classes
class	gmx::RestraintManager
	Manage the Restraint potentials available for Molecular Dynamics. More...
class	gmx::RestraintMDModule
	MDModule wrapper for Restraint implementations. More...
class	gmx::Site
	Abstraction for a restraint interaction site. More...
class	gmx::PotentialPointData
	Structure to hold the results of IRestraintPotential::evaluate(). More...
class	gmx::IRestraintPotential
	Interface for Restraint potentials. More...

Typedefs
using	gmx::Vector = ::gmx::RVec
	Provide a vector type name with a more stable interface than RVec and a more stable implementation than vec3<>. More...

Files
file	manager.h
	Declare the Manager for restraint potentials.
file	restraintmdmodule.h
	Library interface for RestraintMDModule.
file	restraintmdmodule_impl.h
	Implementation details for RestraintMDModule.
file	restraintpotential.h
	Declare generic interface for restraint implementations.

Typedef Documentation

using gmx::Vector = typedef ::gmx::RVec

Provide a vector type name with a more stable interface than RVec and a more stable implementation than vec3<>.

Warning

ABI depends on compile-time value of GMX_DOUBLE, which is usually provided through the build system by target_link_libraries(... Gromacs::libgromacs) in the client's CMakeLists.txt.