<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div><span>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.<br></span></div><div><span>Jianguo<br></span></div><div><br></div><div><br></div><div><br></div> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <div dir="ltr"> <font face="Arial" size="2"> <hr size="1"> <b><span style="font-weight:bold;">From:</span></b> Yao Yao <yao0o@ymail.com><br> <b><span style="font-weight: bold;">To:</span></b> "gmx-users@gromacs.org" <gmx-users@gromacs.org> <br> <b><span style="font-weight: bold;">Sent:</span></b>
Thursday, 16 February 2012, 3:01<br> <b><span style="font-weight: bold;">Subject:</span></b> [gmx-users] Water Shell Density<br> </font> </div> <br><div id="yiv781469510"><div><div style="color:#000;background-color:#fff;font-family:times new roman, new york, times, serif;font-size:12pt;"><div><span><br></span></div><div><br></div> <div style="font-size:12pt;font-family:times, serif;"> <div style="font-size:12pt;font-family:times, serif;"> <div dir="ltr"><font face="Arial" size="2"><br> </font> </div> <br>
<div id="yiv781469510"><div><div style="color:rgb(0, 0, 0);background-color:rgb(255, 255, 255);font-size:12pt;font-family:times, serif;"><div><div>Hi Gmxers,</div><div><br></div><div>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?</div><div><br></div><div>Thanks,</div><div><br></div><div>Yao</div></div></div></div></div><br>-- <br>gmx-users mailing list <a rel="nofollow" ymailto="mailto:gmx-users@gromacs.org" target="_blank" href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a><br><a rel="nofollow" target="_blank" href="http://lists.gromacs.org/mailman/listinfo/gmx-users">http://lists.gromacs.org/mailman/listinfo/gmx-users</a><br>Please search the archive at <a rel="nofollow" target="_blank" href="http://www.gromacs.org/Support/Mailing_Lists/Search">http://www.gromacs.org/Support/Mailing_Lists/Search</a> before posting!<br>Please don't post
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