[gmx-users] Attractive and repulsive components of Pot energy
Mark.Abraham at anu.edu.au
Tue Nov 30 00:09:39 CET 2010
On 30/11/2010 4:20 AM, Sai Pooja wrote:
> 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.
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