[gmx-users] How to fix interfacial tension in NPT

[Souilem Safa]

Thank you for your reply :) I will look further


On 25 April 2013 23:18, Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 4/25/13 9:10 AM, Souilem Safa wrote:
>
>> Dear Justin,
>> Please I want to ask you for the calculation of interfacial tension from
>> the formula : 1/2 (Pz - (px+py)/2))*Lz
>> Should I calculate the interfacial tension in every step and take the
>> average interfacial tension for all the steps or should I take the average
>> of the presssure tensors from all the steps and calculate the interfacial
>> tension which will be only one value? Because it gives different values.
>>
>
> Beyond my area of expertise.  Maybe someone who does this kind of work can
> answer this.
>
> -Justin
>
>
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