I’ve tested NPT simulation using fix temp/berendsen and fix press/berendsen.
My simulation implements NVT simulation first using fix temp/berendsen followed by NPT simulation with adding fix press/berendsen.
During the NVT simulation, it works well.
But when fix press/berendsen is added, then following error occurs
" Computed temperature for fix temp/berendsen cannot be 0.0 "
The same error also occured when fix temp/rescale was used with fix press/berendsen command to control the temperature and pressure.
Does anyone know the mistake of my script?
Following is my input script.