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mostafa-razavi / ITIC-paper

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Reviewer 2, Round 2, 4.5 Initialization of NVT simulations of the liquid phase #36

Open ramess101 opened 5 years ago

ramess101 commented 5 years ago

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Since the reviewer continues to harp on this point, I think we should include an explanation in this paragraph that no advanced insertion techniques were required but some simple tricks could be used for more complicated systems.

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I would add here, "These initialization methods were adequate for generating the highest density liquid phase configurations of the most complex molecules studied. However, for even more challenging systems where these techniques might fail, we recommend initializing at a lower density and slowly compressing the box size to the desired density. [New paragraph]"

ramess101 commented 5 years ago

@mostafa-razavi

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I would add "of complex molecules" to this sentence in your response: "that can potentially be used for initialization of very high density simulations of complex molecules."

I don't think we need to address internested aromatic cyclics specifically. We could mention in our response to the reviewer that any challenges in initialization would be quite similar to those experienced for GEMC, GCMC, NVT, or NPT simulations.