[gmx-users] calculaton of electrostatic potential
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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