Thats a unique idea.You should consider the following idea to enhance your idea so that it would impact uniquely: Hummer and Szabo recently presented a method based on the Jarzynski equality to calculate Helmholtz free energy profiles from nonequilibrium pathways obtained in simulations or experiments. In their approach, the free energy is reconstructed from ighted histograms. Here,  give a systematic derivation of the optimum ight, which—in principle—minimizes the statistical errors in the resulting free energy profiles.  then compare this optimum ight to Hummer and Szabo's original ight and several others by means of simulations of two one-dimensional models, for which the free energy profile is analytically known. In addition,  carry out simulations of a deca-alanine molecule pulled by a harmonic trap to assess the efficiency of the ights in a more realistic situation. In all cases, the ight of Hummer and Szabo performs very ll leading to errors approximately equal to those obtained with a simplified version of the optimum ight. The performance of the optimum ight itself is unsatisfying due to statistical errors arising in the ight calculation.
['Harald Oberhofer', 'Christoph Dellago']
I am writing a research paper on a idea Efficient extraction of free energy profiles from nonequilibrium experiments
[{"from": "human", "value": "I am writing a research paper on a idea Efficient extraction of free energy profiles from nonequilibrium experiments"}, {"from": "gpt", "value": "Thats a unique idea.You should consider the following idea to enhance your idea so that it would impact uniquely: Hummer and Szabo recently presented a method based on the Jarzynski equality to calculate Helmholtz free energy profiles from nonequilibrium pathways obtained in simulations or experiments. In their approach, the free energy is reconstructed from ighted histograms. Here,  give a systematic derivation of the optimum ight, which\u2014in principle\u2014minimizes the statistical errors in the resulting free energy profiles.  then compare this optimum ight to Hummer and Szabo's original ight and several others by means of simulations of two one-dimensional models, for which the free energy profile is analytically known. In addition,  carry out simulations of a deca-alanine molecule pulled by a harmonic trap to assess the efficiency of the ights in a more realistic situation. In all cases, the ight of Hummer and Szabo performs very ll leading to errors approximately equal to those obtained with a simplified version of the optimum ight. The performance of the optimum ight itself is unsatisfying due to statistical errors arising in the ight calculation."}]