Hello everyone
I’m modeling a bi-layer system with vacuum in both sides of it and I need to use NγT (constant surface tension) ensemble, since LAMMPS doesn’t have this ensemble I have to use NPT to fix pressure tensor in x and y directions in order to reach the desired surface tension, but according to surface tension relation : gamma=1/2(pzz-1/2(pxx+pyy)) i need to evaluate pzz within simulation, to evaluate pxx and pyy , so I should change pstart and pfinal constantly! And NPT doesn’t have any option for this. does LAMMPS have another option for this?( I can’t impose any value to my pzz because I need the vacuum upside it)
thanks for the answer
Ali