[gmx-users] Energy group exclusions

#SUKRITI GUPTA# SUKRITI002 at e.ntu.edu.sg
Thu Dec 15 07:11:21 CET 2016

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?


Sukriti Gupta

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