[gmx-users] position restrain energy
gozdeeergin at gmail.com
Mon Apr 18 09:45:45 CEST 2016
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"
> 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?
> Nikhil Maroli
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