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MD restraints
+ Collaboration diagram for MD restraints:


Apply restraints during MD integration.

The classes here are available through the public API, but only gmx::RestraintPotential is necessary to implement a restraint plugin.


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


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


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