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. Author manuscript; available in PMC: 2022 Jul 7.
Published in final edited form as: J Comput Aided Mol Des. 2021 Jul 7;35(7):853–870. doi: 10.1007/s10822-021-00407-4

Fig. 2:

Fig. 2:

Convergence of CGenFF simulations. (a) and (b): Total simulated time for each λ window. Lines connect the means of data for each λ and the shaded band indicates the standard deviation over all times for a given λ. Simulations that are not converged according to the criterion Eq. 2 are shown as larger symbols. (c) For each SAMPL7 compound, the Ac convergence measures for each of the four free energy calculations that are needed to compute logPow are shown to indicate specific free energies that are potentially insufficiently sampled.