[gmx-users] position restrain energy

[gozde ergin]

You defined in .top file as POSRES_Protein so in .mdp file you should call as     define  = -DPOSRES_Protein. 
The names in .top and .mdp should match


On 18 Apr 2016, at 08:46, Nikhil Maroli <scinikhil at gmail.com> wrote:
> 
> Dear all,
> i wanted to include position restrain to cyclic peptide nanotube c-alpha
> atoms,i have generated posre_cpn.itp file and added
> define      = -DPOSRES
> 
> in mdp file.
> and added in  .top as
> 
> #ifdef POSRES_Protein
> #include "posre_cpn.itp"
> #endif
> 
> 
> when i check with gmx energy i couldnt find an option for position restrain
> energy ,is my restrain is working ?!
> is it possible to know whether restrain is working or required increase
> before completing the full 100ns MD?
> 
> -- 
> Ragards,
> Nikhil Maroli
> -- 
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