[gmx-users] Energy group exclusions

[#SUKRITI GUPTA#]

Dear all,

I have a system containing one charged molecule in bulk water and I have frozen the molecule at the centre of the box. I run energy minimization followed by equilibration by NPT for 100ps and finally NVT production run.

I wanted to know if it is needed to use energy group exclusions as my system has only only frozen molecule so there won't be any atom - atom non bonded interaction anyways between 2 frozen atoms, however within this molecule I have 3 atoms, so will their non bonded interaction also cause unrealistic energy values?

Thanks

Sukriti Gupta