[gmx-users] repulsive interaction i and i+2

Mark Abraham Mark.Abraham at anu.edu.au
Fri May 18 09:15:05 CEST 2012

On 18/05/2012 6:14 AM, mohan maruthi sena wrote:
> Hi all,
>           I have used a user define potential to describe attractive 
> potential beyond i and i+3 atoms(similar to lLJ). If i want to 
> describe repulsive interactions with in i and i+3 , how can i do it in 
> gromacs? can anyone suggest me a way,

You can have multiple user-defined potentials if you can set up energy 
groups within which they interact, but I don't think it is possible in 
the current code to have the potential vary with the bonded connectivity.


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