<p style="border:0; padding:0; margin:0; font-family:'Gulim'; font-size:10pt; cursor: text;"><p style="border:0; padding:0; margin:0; font-family:'Gulim'; font-size:10pt; cursor: text;">Hi Mark, </p><p style="border:0; padding:0; margin:0; font-family:'Gulim'; font-size:10pt; cursor: text;"><br></p><p style="border:0; padding:0; margin:0; font-family:'Gulim'; font-size:10pt; cursor: text;">Thank you for the information, that helps a lot!</p><p style="border:0; padding:0; margin:0; font-family:'Gulim'; font-size:10pt; cursor: text;">Binning the density profile seems to be the method of choice in quite a large number of papers published.</p><p style="border:0; padding:0; margin:0; font-family:'Gulim'; font-size:10pt; cursor: text;">Perhaps this method could be made into a GROMACS utility tool for future use? Thanks again Mark.</p><p style="border:0; padding:0; margin:0; font-family:'Gulim'; font-size:10pt; cursor: text;"><br></p><p style="border:0; padding:0; margin:0; font-family:'Gulim'; font-size:10pt; cursor: text;"><br></p><p style="border:0; padding:0; margin:0; font-family:'Gulim'; font-size:10pt; cursor: text;">Regards,</p><p style="border:0; padding:0; margin:0; font-family:'Gulim'; font-size:10pt; cursor: text;">Kester</p><p style="border:0; padding:0; margin:0; font-family:'Gulim'; font-size:10pt; cursor: text;"><br></p><div style="margin-top:30px;margin-left:0.8em;font-size:12px;font-family:돋움,arial;color:#0066CC;font-weight: bold;">--------- 원본 메일 ---------</div><blockquote style="font-size:12px;border-left-style:solid;border-left-width:2px;margin-bottom:0pt;margin-left:0.8em;margin-right:0pt;margin-top:0pt;padding-left:1em;"><div style="font-family:arial,돋움;line-height:1.5"><b>보낸사람</b> : Mark Abraham <mark.j.abraham@gmail.com><br><b>받는사람</b> : Discussion list for GROMACS us <gmx-users@gromacs.org><br><b>받은날짜</b> : 2014년 9월 11일(목) 21:25:09<br><b>제목</b> : Re: [gmx-users] Contact angle measurement on a flat surface<br><!-- original content --><div style="margin-top:5px;"><pre>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 <kester2014@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
>
>
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</kester2014@ibs.re.kr></pre></div><!-- original content --><br></div></blockquote></p>
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