Dear All
I want to use NPT ensemble to relax my structure before I run NVT MD. It's a solid-solution two layers structure. Should I set the pressure as 0GPa or 0.0001GPa? How much the pressure would affect the final results of NVT MD?
Thank you!
Regards,
Jing
I want to use NPT ensemble to relax my structure before I run NVT MD. It's a solid-solution two layers structure. Should I set the pressure as 0GPa or 0.0001GPa? How much the pressure would affect the final results of NVT MD?
Thank you!
Regards,
Jing