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" <[EMAIL PROTECTED]> Subject: [gmx-users] Can I run BD in water media using Gmx? To: <[email protected]> Message-ID: <[EMAIL PROTECTED]> 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
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