[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

Thanks.

Best regards,
Gayani

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