Hi Dear
I want to minimize the pressure of my system, then I use NPT ensemble for this purpose. But in NPT ensemble, the volume of the cell changes, while the volume shouldn’t change. Please guide me,how can I minimize the pressure of system, while the volume be constant.
Hi Dear
I want to minimize the pressure of my system, then I use NPT ensemble for
this purpose. But in NPT ensemble, the volume of the cell changes, while the
volume shouldn't change. Please guide me,how can I minimize the pressure of
system, while the volume be constant.
this is not really a LAMMPS question, but a science question and an
indication that you have to improve your training MD. that being said,
you can easily answer the question yourself, if you look up and
understand how pressure is computed in an atomistic simulation.
axel.