[gmx-users] question about periodic boundary conditions

Mark Abraham Mark.Abraham at anu.edu.au
Thu Oct 21 03:06:24 CEST 2010

On 21/10/2010 10:45 AM, Abhijeet Joshi wrote:
> Hi,
>             I am new to the list. I am trying to simulate lipid 
> bilayer with atomistic model. I want to calculate surface pressure at 
> phase boundary. I am thinking of using #surf*surfTen option with 
> g_energy. But I am afraid, that I won't get a meaningful value because 
> of large fluctuations.   I would like to know how this option 
> calculates surface tension? also if there exist a better way of 
> calculating surface pressure from Gromacs data.
> Can anyone suggest a way or useful document to refer for this scenario.

I can't help you on point, but to maximize the chance of a knowledgeable 
reader having their interest captured, you should write a new email with 
a relevant subject, rather than replying to an old one with a new topic.


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