[gmx-users] Interaction energy between two molecules.
mortuza862 at yahoo.com
Mon Dec 3 04:38:17 CET 2012
Dear Gromacs User,
I am simulating two constrained fullerenes to analyze the interaction energy between these two in vacuum. To do that I specified energygrps in .mdp file as CB1 and CB2 which corrospond to the residue name of first and second fullerene respectively. The charge of the atoms of fullerenes are zero. Therefore, only the LJ-SR of CB1-CB2 should be the total interaction energy between these two. My understanding is, this total interaction energy is the combination of both attractive and repulsive term of Lennard-Jones potential. Is there anyway to find only the attraction energy (-C6/r^6) which is contributing to this total interaction energy between these two fullerenes? Or, in other words I would like to know the attractive energy (-C6/r^6) between these two fullerenes. I would really appreciate if anyone can help me.
Thanks in advance.
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