[ADF-LIST] Decrease in density after NPT equilibration (ReaxFF)

Gayani Nadeera Pallewela (Dr) gayani at ntu.edu.sg
Tue Sep 5 10:10:16 CEST 2017

Dear All,

I'm trying to equilibrate a RDX (96 molecules) crystal at 300K and 1 atm. (NPT MD simulation)
I observe my density gradually decreasing and less than the target density.
The problem is with the increasing volume so I have tried different pressure damping constants.
But couldn't get the target density =1.77 g/cm3 for RDX.
I have attached my ADF input file.

Can you please comment on this problem.
Thank you

Regards,
Gayani


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