non equilibrium and non steady molecular dynamics simulations


I am working on my MS thesis and encountered a problem for computing pressure and forces.
I have a droplet that moves in another fluid and i want to compute pressure on its interface.
I searched a lot in publications that computed pressure and i got that all of them have time correlation function for computing pressure. In my project i cant use time correlation function and averaging in a long period of time to compute my favorite output.
I want to know that is there any method for computing macroscopic properties with non equilibrium and non steady molecular dynamics simulations.
Any help will be appreciated.


Probably the following paper and reading “cluster/atom” are useful to you:

“Precise calculation of the local pressure tensor in Cartesian and spherical coordinates in LAMMPS”

In addition, Dr. Axel Kohlmeyer will probably give you some helpful suggestions!

In short, no. This is still an active area of research since local measurements of the virial and heat theorem for stresses and heat fluxes respectively are not applicable to transient transport. For additional background see: There is no established formalism for local measurement of fluxes uniquely on unenclosed surfaces; in that paper results are still predominantly for enclosed surfaces where the result is still known to be unique.