Is the energy converged in NVE simulation?

zuohen... at zuohen... at
Thu Sep 13 16:23:29 CEST 2018

Hello everyone,

Recently, I want to confirm the suitable time step, when I use core shell 
model for OH- ions and SPC/Fw for water molecules. 
I have tested if I use core shell model for water, 1 fs of time step is too 
large. The energy of NVE simulation is not converged significantly.
However, after I transfered the SPC/Fw to replace the core-shel model for 
water, the energy of NVE simulation seemed to be converged (shown in 
figure, blue line for the energy plot and orange line for the averaged 
There are 1 Fe3+, 3 OH-(core shell model) and 28 water molecules(SPC/Fw) in 
the system. 
I am not sure if the energy is converged? or the fluctuation is too strong? 
If it is converged, can I use 1 fs of time step to do next simulation?
Could anyone give me some suggestions?

Thank you very much!!


[image: Fe3OH3.png] <about:invalid#zClosurez>
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