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Hi, this work is fascinating
Can you provide the source code that is used to create the datasets pertaining to the MolTC?
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See https://github.com/openforcefield/openforcefield/issues/252
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"Bootstrap (formerly Twitter Bootstrap) is a [free and open-source](https://en.wikipedia.org/wiki/Free_and_open-source) [CSS framework](https://en.wikipedia.org/wiki/CSS_framework) directed at respons…
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Hello,
I am trying to add the Keldysh ionization rate to include plasma effects for bulk samples. I have already written the equation in Ionization.jl copying the structure of the ADK rate
https:/…
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Dear OpenMM team,
I am looking for a package/tutorial to do protein-protein binding free energies. I have found plenty of alchemical methods for protein-ligand but none for protein-protein. Any poi…
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In distributed execution, the ShufflingSampler potentially [samples duplicate data points](https://github.com/tvlearn/tvo/blob/master/tvo/utils/data.py#L82) to ensure synchronized batch processing on …
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We should eventually include vibrational calculations so that we can compute free energies, etc.
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**In broad terms, what are you trying to do?**
Calculate binding free energies using expanded ensemble simulations, AWH, or potentially simple "array of lambda" simulations. Hamiltonian replic…
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The hydration example refers to binding free energies of toluene in T4 lysozyme.
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I want to try to simplify the way standard state corrections are incorporated in Yank, and was hoping to get suggestions from @luirink and @davidlmobley.
For generality, Yank uses the concept of "pha…