[gmx-users] Turning off electrostatic or Van der Waals interactions

[Justin A. Lemkul]

Lee Soin wrote:
> I'm trying to rule out the effect of electrostatic or Van der Waals 
> interactions while performing a simulation. Do you mean that I should 
> modify the code and re-compile?
> 

No, I mean use the free energy options in the .mdp file.  You may be able to use 
a B-state in the topology with dummy atoms to accomplish what you want to do.

-Justin

> 2009/2/23 Justin A. Lemkul <jalemkul at vt.edu <mailto:jalemkul at vt.edu>>
> 
> 
> 
>     Lee Soin wrote:
> 
>         Hi!
>         Is there an option to turn off electrostatic or Van der Waals
>         interactions in GROMACS?
> 
> 
>     Look into the free energy code; if this is not your intent, be more
>     specific with what you are trying to do.
> 
>     -Justin
> 
>         -- 
>         Sun Li
>         Department of Physics
>         Nanjing University, China
> 
> 
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> 
>     -- 
>     ========================================
> 
>     Justin A. Lemkul
>     Graduate Research Assistant
>     Department of Biochemistry
>     Virginia Tech
>     Blacksburg, VA
>     jalemkul[at]vt.edu <http://vt.edu/> | (540) 231-9080
>     http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
> 
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> 
> 
> 
> -- 
> Sun Li
> Department of Physics
> Nanjing University, China

-- 
========================================

Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

========================================