Scine::Swoose
2.1.0
This is the SCINE module Swoose.
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The class optimizes the force constants of the MM model in a least squares manner. More...
#include <ParameterOptimizer.h>
Public Member Functions | |
ParameterOptimizer (ParametrizationData &data, std::shared_ptr< Utils::Settings > settings, Core::Log &log) | |
Constructor. | |
void | optimizeParameters () |
This function optimizes the force constants of the MM model, which part of the MM parameters stored in the "parameters" member of "data_". | |
The class optimizes the force constants of the MM model in a least squares manner.