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

2014-09-11 Thread Mark Abraham 
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


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

2014-09-11 Thread 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.com받는사람 : Discussion list for GROMACS us gmx-us...@gromacs.org받은날짜 : 2014년 9월 11일(목) 21:25:09제목 : 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 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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[gmx-users] Contact angle measurement on a flat surface

2014-09-09 Thread Kester Wong 
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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