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ramess101 / JCED_FOMMS_Manuscript

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Reviewer 3 Comment 2 #31

Open ramess101 opened 5 years ago

ramess101 commented 5 years ago

@mrshirts @jpotoff @msoroush

The authors present a very clear example of cyclohexane to demonstrate the utility of this approach in parametrizing new force fields. Can the authors comment on the complexity of the optimization process when more than two parameters need to be optimized (for example, a molecule comprising of more than one type of interaction site)? Further, while this maybe beyond the scope of this work, it may be useful to comment on the ease/difficulty of using this approach when vapor--liquid equilibria of mixtures are considered as part of the scoring function.

I believe mixtures are outside of the scope of this work.

I will include a short statement about how we performed a single-site optimization so that it is easy to visualize. GCMC-MBAR should be just as reliable for a higher order optimization, all that would need to change is the optimization approach.

jpotoff commented 5 years ago

@ramess101 That's a good response.

ramess101 commented 5 years ago

@mrshirts @jpotoff @msoroush

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ramess101 commented 5 years ago

@mrshirts

Could you read over my response and the paragraph regarding higher dimensional optimizations:

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