Hi, 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 Wong <kester2...@ibs.re.kr> wrote: > 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.