Dear all,
I have started using GROMACS recently, and I would like to know what are the methods I could use to measure/plot the contact angle of the nanodroplets.
Is there a script or tool in GROMACS that can perform the contact angle calculation? I am aware that the commonly used Young's equation does not apply here, since the droplet sizes will be in nanoscale.
I have seen and read about the modified Young-Dupre's equation, and other plotting methods such as the graphical binning approach by Werder et al. J. Phys. Chem. B 107, 1345-1352 (2003), and the algorithm method by Ingebrigtsen and Toxvaerd, J. Phys. Chem. C 111, 8518 (2007).
Any feedback is greatly appreciated.
Thank you in advance.
Hi, please see the link
http://www.ncbi.nlm.nih.gov/pubmed/21838303
hope it helps!
Dear Harita,
Many thanks for the link, I have simulated water droplet on flat graphene, and hence I would like to measure the contact angle on a flat surface. Any suggestions?
Hi, pls find the references
http://www.nature.com/nmat/journal/v12/n10/full/nmat3760.html?WT.ec_id=NMAT-2013
Hope it helps
Thank you Harita, I have read the Nature paper already, but thanks for both papers nonetheless :)
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