GROMACS version: 2019.4
I was trying to simulate a system consisting of the carbon nanotube and graphane. When I conducted the NVT equilibraition, I saw a water cavity occuring near the edge of the box. It was still there after 2 ns (haven’t tested for longer). It is very odd. Anyone knows why? BTW, flexible waters were used during energy minimization and the NVT process.
Also since I am going to freeze the carbon nanotube and graphane during the whole simulation, I assume pressure equilibration will not be applicable. In that case, without box rescaling during NPT, is the concentration of the salinity solution the same as the one assigned during “gmx solavte” and “gmx genion”?