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
variable pvi equal c_3
variable pxx equal c4_
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.