[gmx-users] water channel
ljggmx at yahoo.com.sg
Wed Feb 15 03:54:48 CET 2012
You can look at gromacs tool g_flux and g_count at:
From: Yao Yao <yao0o at ymail.com>
To: "gmx-users at gromacs.org" <gmx-users at gromacs.org>
Sent: Wednesday, 15 February 2012, 10:38
Subject: [gmx-users] water channel
Happy Valentine's Day!
Sorry, I am still simulating a protein that has water channel.
I was just wondering if there is a way to calculate the water density in the channel throughout my trajectory.
I was lucky enough to run a NPT simulation. So I guess I can use g_energy to directly get density.
But since the number of the channel water is quite dynamic, I do not think I can separate energy group for them in my mdp.
Could someone help me with this?
gmx-users mailing list gmx-users at gromacs.org
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...
More information about the gromacs.org_gmx-users