Hi all,

I am trying to calculate the virial pressure by using the commands “compute pressure”.

First I thought sum of pressure of kinetic energy and of virial is equal to total pressure.

compute 1 all temp

compute 2 all pressure 1 ke

compute 3 all pressure 1 virial

compute 4 all pressure 1

variable pke equal c_2[1]

variable pvi equal c_3[1]

variable pxx equal c4_[1]

However pxx is not equal to pke+pvi. On the other hand, without tail correction pxx is equal to pke+pvi.

Is there anyway to include tail correction for separate virial contributions?

Thank you for the help.