Gromacs  2024.2
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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::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  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.