[gmx-users] interfacial water molecules

Roland Schulz roland at utk.edu
Sat Oct 23 15:46:26 CEST 2010


you could find the number of waters around each using g_order. Then you
would need to have a small script to combine the two lists to find only the
ones close to both.


On Sat, Oct 23, 2010 at 7:47 AM, leila karami <karami.leila1 at gmail.com>wrote:

> Hi gromacs users
> Since I study dynamic of interfacial water molecules between protein and
> dna, I want to know, is there any keyword in gromacs to obtain number of
> interfacial water molecules between protein and dna as a function of
> simulation time? Is there any way which water molecules put in interface
> between protein and dna?
> any help will highly appreciated.
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