[gmx-users] Water Shell Density

[Jianguo Li]

Probably you can use g_rdf -surf to get the surface based g(r) for water molecules, since g(r) is the local_density divided by the average_density, then local_density=g(r)_surf*average_density, which is a function of distance from the surface.

Jianguo





________________________________
 From: Yao Yao <yao0o at ymail.com>
To: "gmx-users at gromacs.org" <gmx-users at gromacs.org> 
Sent: Thursday, 16 February 2012, 3:01
Subject: [gmx-users] Water Shell Density
 





 

Hi Gmxers,

Is there a way to calculate the density of water in a protein hydration layer, like from 5 A to 10 A (radius) from the protein surface?

Thanks,

Yao
-- 
gmx-users mailing list    gmx-users at gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to
 the list. Use the 
www interface or send it to gmx-users-request at gromacs.org.
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists


-- 
gmx-users mailing list    gmx-users at gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the 
www interface or send it to gmx-users-request at gromacs.org.
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20120216/f487e27a/attachment.html>