[gmx-users] Re: Can I run BD in water media using Gmx? (Hu Zhongqiao)

[Hu Zhongqiao]

Hi,
 
Nobody implied me till now. So that means the current version can not do
BD by implicitly treating water into continuum media, i.e, use of
dielectric constant of water. I hope Gmx developers can help me to make
sure this. Till to now I am been using Gmx and in the near future I need
to do BD for longer time scale. If Gmx can not help, it will be bad.
 
thanks in advance,
 
Zhongqiao
 
 
Message: 1
Date: Mon, 8 Jan 2007 18:15:10 +0800
From: "Hu Zhongqiao" <zhongqiao_hu at nus.edu.sg>
Subject: [gmx-users] Can I run BD in water media using Gmx?
To: <gmx-users at gromacs.org>
Message-ID:
 <62AAE6335EB82749B7D92E1DFB8B57848BBA44 at MBX21.stu.nus.edu.sg>
Content-Type: text/plain; charset="us-ascii"
 
Dear users,
 
I wonder if I can run Brownian Dynamics in water media using Gmx.
Although I know we can set integrator=bd, I dont know how to set
dielectric constant of water in Gmx parameter file. Anyone could give
some hints for this? thanks
 
Zhongqiao Hu

 
Zhongqiao Hu
 
Lab E5-04-27
Tel: 65161946(O)
Department of Chemical and Biomolecular Engineering
National University of Singapore
117576, Singapore
 
 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20070110/929c7e88/attachment.html>