ForceBalance API
1.3
Automated optimization of force fields and empirical potentials
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Go to the source code of this file.
Classes | |
class | src.quantity.Quantity |
Base class for thermodynamical quantity used for fitting. More... | |
class | src.quantity.Quantity_Density |
class | src.quantity.Quantity_H_vap |
Namespaces | |
src.quantity | |
Functions | |
def | src.quantity.mean_stderr (ts) |
Return mean and standard deviation of a time series ts. More... | |
def | src.quantity.energy_derivatives (engine, FF, mvals, h, pgrad, length, AGrad=True) |
Compute the first derivatives of a set of snapshot energies with respect to the force field parameters. More... | |
Variables | |
src.quantity.logger = getLogger(__name__) | |