[gmx-users] Nanoparticles does not interact

[osmair oliveira]

Hi,
I have minimized four nanoparticle (with 0.5 nm of distance)
using the oplsaa force field, but the output (*.edr) shows that
the interactions (Coul-SR and LJ-SR) between the nanoparticles are zero,
as example:
       Coul-SR:1CeO-1CeO   5.84835e+04   5.43362e+09   4.45364e+06
         LJ-SR:1CeO-1CeO   2.26278e+00   2.10345e+05  -1.26800e+02
       Coul-SR:1CeO-2CeO   0.00000e+00   0.00000e+00   0.00000e+00
         LJ-SR:1CeO-2CeO   0.00000e+00   0.00000e+00   0.00000e+00
       Coul-SR:1CeO-3CeO   0.00000e+00   0.00000e+00   0.00000e+00
         LJ-SR:1CeO-3CeO   0.00000e+00   0.00000e+00   0.00000e+00
       Coul-SR:1CeO-4CeO   0.00000e+00   0.00000e+00   0.00000e+00
         LJ-SR:1CeO-4CeO   0.00000e+00   0.00000e+00   0.00000e+00
        .......

In my *.mdp file, I have defined:
energygrps          =  1CeO 2CeO 3CeO 4CeO

Someone can help me?

Thanks

Ph.D. Osmair V. Oliveira
Federal University of Sao Carlos - Brazil

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