[gmx-users] calculaton of electrostatic potential

Mark Abraham Mark.Abraham at anu.edu.au
Tue Dec 22 01:37:09 CET 2009

Henry Yang wrote:
> Hi all,
> I want to calculate the electrostatic potential of my simulated membrane 
> system (DMPC). I think, I need to make an index file for this purpose. 
> Isn't it? In that case, how could I make the selection, I mean i have to 
> select the whole membrane group or I have to create an index file with 
> some particular specific atoms? I need some idea to understand this. 
> Could someone pls help me!

Sounds like you should read g_potential -h and/or 
http://www.gromacs.org/Documentation/File_Formats/Index_File and then 
work out how to articulate clearly what it is you want to calculate. 
That should guide you to how to calculate it.


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