Gromacs
2022.1
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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::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<>. | |
Files | |
file | restraintpotential.h |
Declare generic interface for restraint implementations. | |