I have been trying to simulate water flow (SPC/E) in a rectangular nano-channel with side walls (Explicit walls with LJ interactions). The simulation looks fine in VMD. But the value of pressure is really huge. Im using real units and pressure is ~1000s of atm.
Also when I calculated flow pressure using compute stress/atom command (group flow contains only water) its value is huge and negative. What might be the reason?
I actuated the flow by applying a gravity on water molecules.
Please share if there is anything in particular which I should keep in mind while simulating such systems.
Im using LAMMPS-12Feb14 version
Thanks in advance
Sreehari P D
Masters Student in Thermal Science and Engineering
Department of Mechanical Engineering
Indian Institute of Technology Kharagpur
Kharagpur, West Bengal, India