Reviewer 3 Comment 2

[ramess101]

@mostafa-razavi

Your response is good:

Comment #2 The authors rightly point out that the method has several advantages over GEMC and GCMC (working at low temperature, not requiring insertions and being possible with MD). However, GDI does not have any of those restrictions, only requiring the coexistence properties at one point. If a point is known (perhaps from GEMC/GCMC), does the method ITIC approach offer advantages over using GDI to get the rest of the coexistence points?

We have not compared the performance of ITIC against GDI from a simulation cost perspective. Assuming that these two methods have similar costs, one advantage of ITIC method is that it generates valuable data along the paths of integration, as mentioned in Introduction. This information could be particularly valuable in the process of force field development. Also, with combination of derivative properties from the work of Lustig et al (2015), it should be possible to make use of this data to generate high accuracy multi parameter equations of state, similar to the work of Thol et al (2015) for LJ spheres. Another advantage of the ITIC method is that it is more homogeneous compared to GDI, as it only uses one type of ensemble (NVT) instead. We added a sentence to the Introduction to explain these advantages.

However, to make it easier on the editor you should have the exact text copied here:

[ramess101]

@mostafa-razavi @jrelliottoh

A few notes regarding this addition.

1) The word "data" is plural, so "these data". 2) Equations of state, no "s" after state. 3) Thol has parameterized equations of state for many systems, most of which are much more interesting than LJ spheres.

[ramess101]

@mostafa-razavi

Please include all of these references (in addition to [14]) and remove the statement "for LJ spheres". You should probably remove "similar to the work of ..." and just have all these citations right after "parameter equations of state."

Also, note that reference 14 was for the LJ truncated and shifted. So I have included the reference where Thol fit the LJ non-truncated version.

ITIC_additional_references.zip