Dear Lammps Users,
I have been working on LJ liquid confined between 2 FCC walls in 3D dimensions. Firstly, NVT and Nose-Hoover thermostat were applied in 1ns for system reaching the equilibrium condition. Then, I defined a region/group that is inside the bulk liquid to calculate the viscosity for this region by using GK method in next 1ns. However, during this 1ns, some atoms in this group will move out to another region and vice versa. Thus, the calculation is not accurate. Anyone could support me for this issue?
Best Regards,
Truong Vo
Dear Lammps Users,
I have been working on LJ liquid confined between 2 FCC walls in 3D dimensions. Firstly, NVT and Nose-Hoover thermostat were applied in 1ns for system reaching the equilibrium condition. Then, I defined a region/group that is inside the bulk liquid to calculate the viscosity for this region by using GK method in next 1ns. However, during this 1ns, some atoms in this group will move out to another region and vice versa. Thus, the calculation is not accurate. Anyone could support me for this issue?
Best Regards,
Truong Vo
Hello Truong, we just published a paper on how to do this using LAMMPS to obtain spatially varying estimates of ionic conductivities in fluids. You can derive and implement a similar method for your problem.
Jeremy
http://scitation.aip.org/content/aip/journal/jcp/141/18/10.1063/1.4901035