Gromacs  2019-beta2
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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. 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.


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  restraintpotential.h
 Declare generic interface for restraint implementations.