[gmx-users] Attractive and repulsive components of Pot energy

[Mark Abraham]

On 30/11/2010 4:20 AM, Sai Pooja wrote:
> Hi,
> Is there a way to extract the attractive and repulsive parts of the LJ 
> interactions in a simulation?
>

No. They're added immediately they've been calculated in the non-bonded 
kernels. Your only sensible recourse is to hack the .top to have 
suitable parameters with value zero and use mdrun -rerun.

Mark