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I guess I am volunteering to add these (unless in some case other people feel like they know it better).
We introduced alchemical metadynamics, allowing one to treat the alchemical variable as a CV (https://arxiv.org/abs/2408.11038). This is hybrid technique, but also motivates understanding the accumulation of biases in alchemical space better.
We introduced Replica Exchange of Expanded Ensembles (https://pubs.acs.org/doi/abs/10.1021/acs.jctc.4c00484), which basically interpolates between the two methods. This can be put into the hybrid section. One application is doing multiopology switches (https://arxiv.org/abs/2408.11038), which could enhance the sampling of networks of free energy calculations
Ryan Hayes and Jonah Vilsec have been expanding the utility of multi-lambda dynamics. Might be worth addressing a bit more here.
I wonder if we should explore UFED at all here (Mark Tuckerman's framework).
The text was updated successfully, but these errors were encountered:
I guess I am volunteering to add these (unless in some case other people feel like they know it better).
We introduced alchemical metadynamics, allowing one to treat the alchemical variable as a CV (https://arxiv.org/abs/2408.11038). This is hybrid technique, but also motivates understanding the accumulation of biases in alchemical space better.
We introduced Replica Exchange of Expanded Ensembles (https://pubs.acs.org/doi/abs/10.1021/acs.jctc.4c00484), which basically interpolates between the two methods. This can be put into the hybrid section. One application is doing multiopology switches (https://arxiv.org/abs/2408.11038), which could enhance the sampling of networks of free energy calculations
Ryan Hayes and Jonah Vilsec have been expanding the utility of multi-lambda dynamics. Might be worth addressing a bit more here.
I wonder if we should explore UFED at all here (Mark Tuckerman's framework).
The text was updated successfully, but these errors were encountered: