cg_openmm.parameters.free_energy

Functions

bootstrap_free_energy_folding(Q, Q_folded[, ...])	Function for computing uncertainty of free energy, entropy, and enthalpy using bootstrapping with varying starting frames.
classify_Q_states(Q, Q_folded)	This function determines the conformational state of each element of the native contacts array, given a threshold for being 'folded/unfolded'.
expectations_free_energy(Q, Q_folded, ...[, ...])	This function calculates the free energy difference (with uncertainty) between all conformational states as a function of temperature.
get_entropy_enthalpy(deltaF, temperature_list)	Compute enthalpy change and entropy change upon folding, given free energy of folding for a series of temperatures.
get_free_energy_derivative(deltaF, ...[, ...])	Fit a heat capacity vs T dataset to cubic spline, and compute derivatives
plot_entropy_enthalpy(full_T_list, ...[, ...])	Plot entropy and enthalpy difference data for each conformational state transition as a function of temperature.
plot_free_energy_results(full_T_list, ...[, ...])	Plot free energy difference data for each conformational state transition as a function of temperature.