Hi Mark,
Thank you for the information, that helps a lot!
Binning the density profile seems to be the method of choice in quite a large number of papers published.
Perhaps this method could be made into a GROMACS utility tool for future use? Thanks again Mark.
Regards,
Kester
--------- 원본 메일 ---------
보낸사람 : Mark Abraham <mark.j.abra...@gmail.com>
받는사람 : Discussion list for GROMACS us <gmx-us...@gromacs.org>
받은날짜 : 2014년 9월 11일(목) 21:25:09
제목 : Re: [gmx-users] Contact angle measurement on a flat surfaceHi, Petter Johanson here in Berk's group does some similar things in a fairly ad-hoc way (bin the density profile), but he suggests the methods here http://www.mdpi.com/1099-4300/15/9/3734 might be useful. Mark On Wed, Sep 10, 2014 at 5:45 AM, Kester Wongwrote: > Dear all, > > I would like to know what are the methods I could use to measure/plot the > contact angle of a water nanodroplet on flat graphene. > > 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. > > > 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) provided some theory on the calculation, > > but I would like to know about the technical steps on doing the > measurement. > > > Any feedback is greatly appreciated. > > Thank you in advance. > > > Regards, > > Kester > > > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to gmx-users-requ...@gromacs.org. > > -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
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