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for i in range(len(full_T_list)):
U_n = unsampled_state_energies[i,:]
# compute expectations of being in conformational state n
# Store results in a dictionary
results[str(i)] = mbarT.computeMultipleExpectations(
bool_i,U_n,compute_covariance=True)
With a properly set U_n, then we shouldn't have to do computeMultipleExpectations multiple times, but just once.
But if it's not affecting the speed, it probably doesn't need to be changed for now.
The text was updated successfully, but these errors were encountered:
In parameters_free_energy.py, we have the loop:
With a properly set U_n, then we shouldn't have to do computeMultipleExpectations multiple times, but just once.
But if it's not affecting the speed, it probably doesn't need to be changed for now.
The text was updated successfully, but these errors were encountered: