[gmx-users] About position restraint specification

[Justin A. Lemkul]

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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-- 
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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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