This function optimizes the box size according to the given value of
\[N_{b,u}=\frac{N_b}{N_u}\]
with the number of bound \(N_b\) and unbound instances \(N_u\)
during a long unbiased simulation. This is done by minimizing the
difference
\[\Delta=|\frac{N_b}{N_u}-\frac{p_b}{1-p_b}|\]
with binding probability \(p_b\) from the MC simulation using the
Powell algorithm.
| Parameters: |
- T : float
Simulation temperature in Kelvin
- V : float
Simulation box volumen in \(\text{nm}^3\)
- dG : float
Simulation \(\Delta G\) in \(\frac{\text{kJ}}{\text{mol}}\)
- N_bu : float
Fraction from simulation of bound \(N_b\) to unbound instances \(N_u\)
- system : touple, optional
Considered system (num_mol1, num_mol2) - Typically 1:1 system
- binding : touple, optional
System to optimize the binding probability for
- guess : integer, optional
Initial guess for minimization
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| Returns: |
- size : integer
Number of cells.
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