Re: [gmx-users] Contact angle measurement on a flat surface

[Kester Wong]

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 surface

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  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
>
>
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