[gmx-users] About position restraint specification

[Lee Soin]

There's also an option "freezegrps". When should this be used?

2009/2/23 Justin A. Lemkul <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 | (540) 231-9080
> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
>
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-- 
Sun Li
Department of Physics
Nanjing University, China
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