[ADF-LIST] Non-physically large charges produced by EEM

Gayani Nadeera Pallewela (Dr) gayani at ntu.edu.sg
Tue Oct 3 03:10:00 CEST 2017

Dear All,

I'm performing reaxff MD simulations on energetic materials. (RDX and HMX).
Temperature =3000K
Pressure about 35399.33M Pa
This is a compressed system that have density about 2.53 g/cm3
NVT simulation. Time step is 0.1 fs.
HE.ff :force field

After about 28000 iterations the simulation was terminated by giving an error message : Non-physically large charges produced by EEM
I got this error when I do high density high temp systems.
I searched for this error and  found may be I have to change the initial structure or the force field.
Several authors have used HE.ff for these type of simulations.
Can you please comment on this problem


Best regards,

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