Reax

Dear all,

I am simulating HDPE using Reax command to see the bond breaking at high temperature. I used the following fixes but at equilibrium the pressure does not remain constant and fluctuates widely. Can you please suggest me what to do to make the pressure stay constant?

fix 1 all nvt temp 300 1550 100.0
fix 2 all press/berendsen iso 1.0 1.0 4000.0
fix 3 all reax/bonds 1000 ./results/bonds.9.reax

Regards,
Leyla Ramin

Hello Leyla,

in my opinion, first parameter to check is the system size. If it's small, "pressure" (what you call that) will fluctuate.

Regards,
Oleg.

26.07.2013, 18:29, "Leyla Ramin" <[email protected]...>: