[gmx-users] About position restraint specification

[Justin A. Lemkul]

Lee Soin wrote:
> There's also an option "freezegrps". When should this be used?
>

Freeze groups: Manual section 3.3
Restraints: section 4.3

Note the fundamental difference between "fixed" and "harmonically restrained."

-Justin


> 2009/2/23 Justin A. Lemkul <jalemkul at vt.edu <mailto:jalemkul at vt.edu>>
> 
> 
> 
>     Lee Soin wrote:
> 
>         Hello, all!
>         Which option in .mdp file is used to specify position restraint
>         and the corresponding force constant?
> 
> 
>     In your topology, you should have something like:
> 
>     #ifdef POSRES
>     #include "posre.itp"
>     #endif
> 
>     The posre.itp file contains force constants; in the .mdp file you
>     can "define = -DPOSRES"
> 
>     -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

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