Gromacs
2020.1
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#include <gromacs/applied_forces/densityfittingforceprovider.h>
Parameters defining the internal density fitting force provider state.
Public Attributes | |
std::int64_t | stepsSinceLastCalculation_ = 0 |
The steps since the last force calculation. Used if density fitting is to be calculated every N steps. | |
ExponentialMovingAverageState | exponentialMovingAverageState_ = {} |
The state of the exponential moving average of the similarity measure. | |
real | adaptiveForceConstantScale_ = 1.0_real |
An additional factor scaling the force for adaptive force scaling. | |