Gromacs
2022.2
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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::RestraintForceProvider |
Provide IForceProvider for RestraintMDModuleImpl. More... | |
class | gmx::RestraintMDModuleImpl |
IMDModule implementation for RestraintMDModule. 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.cpp |
Implement the restraint manager. | |
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. | |
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<>.
Type alias is used at namespace level